# Supplementary Material (ESI) for Perkin Transactions

# This journal is © The Royal Society of Chemistry 1999

# CCDC Number: 207/361

  

data_ss150 

  

_audit_creation_method            SHELXL-97 

_chemical_name_systematic 

; 

 ? 

; 

_chemical_name_common             ? 

_chemical_melting_point           ? 

_chemical_formula_moiety          ? 

_chemical_formula_sum 

 'C26 H24 N2 O3 S' 

_chemical_formula_weight          444.53 

  

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                    14.950(9) 

_cell_length_b                    8.946(2) 

_cell_length_c                    17.391(4) 

_cell_angle_alpha                 90.00 

_cell_angle_beta                  90.49(3) 

_cell_angle_gamma                 90.00 

_cell_volume                      2325.8(15) 

_cell_formula_units_Z             4 

_cell_measurement_temperature     570(2) 

_cell_measurement_reflns_used     18 

_cell_measurement_theta_min       4.68 

_cell_measurement_theta_max       10.05 

  

_exptl_crystal_description        needle_plate 

_exptl_crystal_colour             colourless 

_exptl_crystal_size_max           0.03_mm 

_exptl_crystal_size_mid           0.1_mm 

_exptl_crystal_size_min           0.5_mm 

_exptl_crystal_density_meas       ? 

_exptl_crystal_density_diffrn     1.270 

_exptl_crystal_density_method     'not measured' 

_exptl_crystal_F_000              936 

_exptl_absorpt_coefficient_mu     0.169 

_exptl_absorpt_correction_type    none 

_exptl_absorpt_correction_T_min   ? 

_exptl_absorpt_correction_T_max   ? 

_exptl_absorpt_process_details    ? 

  

_exptl_special_details 

; 

 ? 

; 

  

_diffrn_ambient_temperature       293(2) 

_diffrn_radiation_wavelength      0.71073 

_diffrn_radiation_type            MoK\a 

_diffrn_radiation_source          'fine-focus sealed tube' 

_diffrn_radiation_monochromator   graphite 

_diffrn_measurement_device_type   'Siemens P4' 

_diffrn_measurement_method        'Theta/2 theta '

_diffrn_detector_area_resol_mean  ? 

_diffrn_standards_number          3 

_diffrn_standards_interval_count  97 

_diffrn_standards_interval_time   ? 

_diffrn_standards_decay_%         5.11 

_diffrn_reflns_number             5212 

_diffrn_reflns_av_R_equivalents   0.1204 

_diffrn_reflns_av_sigmaI/netI     0.1689 

_diffrn_reflns_limit_h_min        -15 

_diffrn_reflns_limit_h_max        15 

_diffrn_reflns_limit_k_min        -9 

_diffrn_reflns_limit_k_max        9 

_diffrn_reflns_limit_l_min        -17 

_diffrn_reflns_limit_l_max        17 

_diffrn_reflns_theta_min          1.36 

_diffrn_reflns_theta_max          21.00 

_reflns_number_total              2494 

_reflns_number_gt                 1105 

_reflns_threshold_expression      >2sigma(I) 

  

_computing_data_collection        'XSCANS' 

_computing_cell_refinement        'XSCANS' 

_computing_data_reduction         'SHELXTL' 

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 

_computing_molecular_graphics     'SHELXTL' 

_computing_publication_material   '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^)+(0.0591P)^2^+0.0000P] 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     mixed 

_refine_ls_extinction_method      none 

_refine_ls_extinction_coef        ? 

_refine_ls_number_reflns          2494 

_refine_ls_number_parameters      289 

_refine_ls_number_restraints      0 

_refine_ls_R_factor_all           0.1885 

_refine_ls_R_factor_gt            0.0747 

_refine_ls_wR_factor_ref          0.1749 

_refine_ls_wR_factor_gt           0.1387 

_refine_ls_goodness_of_fit_ref    0.939 

_refine_ls_restrained_S_all       0.939 

_refine_ls_shift/su_max           0.184 

_refine_ls_shift/su_mean          0.025 

  

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 0.16078(16) 0.5919(3) 0.44257(13) 0.0623(8) Uani 1 1 d . . . 

N1 N 0.5912(5) 0.6329(9) 0.4038(4) 0.066(2) Uani 1 1 d . . . 

N2 N 0.0468(5) 0.7271(9) 0.5330(4) 0.064(2) Uani 1 1 d . . . 

O1 O 0.5241(4) 0.6627(6) 0.5185(3) 0.0538(18) Uani 1 1 d . . . 

O2 O 0.3875(4) 0.4979(6) 0.3726(3) 0.0513(17) Uani 1 1 d . . . 

O3 O 0.0109(4) 0.7292(8) 0.4063(4) 0.083(2) Uani 1 1 d . . . 

C1 C 0.6721(6) 0.5652(12) 0.4385(6) 0.092(4) Uani 1 1 d . . . 

H1A H 0.7136 0.5402 0.3987 0.138 Uiso 1 1 calc R . . 

H1B H 0.6558 0.4763 0.4660 0.138 Uiso 1 1 calc R . . 

H1C H 0.6994 0.6351 0.4734 0.138 Uiso 1 1 calc R . . 

C2 C 0.5944(7) 0.6514(14) 0.3206(5) 0.119(5) Uani 1 1 d . . . 

H2A H 0.6496 0.6114 0.3017 0.178 Uiso 1 1 calc R . . 

H2B H 0.5906 0.7557 0.3081 0.178 Uiso 1 1 calc R . . 

H2C H 0.5450 0.5992 0.2973 0.178 Uiso 1 1 calc R . . 

C3 C 0.5242(6) 0.6766(9) 0.4475(5) 0.043(2) Uani 1 1 d . . . 

C4 C 0.4429(5) 0.7441(10) 0.4093(4) 0.039(2) Uani 1 1 d . . . 

C5 C 0.4306(5) 0.8941(9) 0.4070(4) 0.038(2) Uani 1 1 d . . . 

H5 H 0.4735 0.9553 0.4299 0.046 Uiso 1 1 calc R . . 

C6 C 0.3554(5) 0.9621(10) 0.3714(4) 0.039(2) Uani 1 1 d . . . 

C7 C 0.3416(7) 1.1196(10) 0.3705(5) 0.057(3) Uani 1 1 d . . . 

H7 H 0.3846 1.1820 0.3924 0.069 Uiso 1 1 calc R . . 

C8 C 0.2670(6) 1.1804(11) 0.3384(5) 0.058(3) Uani 1 1 d . . . 

H8 H 0.2581 1.2833 0.3395 0.069 Uiso 1 1 calc R . . 

C9 C 0.2052(6) 1.0893(11) 0.3046(5) 0.059(3) Uani 1 1 d . . . 

H9 H 0.1552 1.1319 0.2812 0.070 Uiso 1 1 calc R . . 

C10 C 0.2144(6) 0.9380(10) 0.3039(4) 0.052(3) Uani 1 1 d . . . 

H10 H 0.1704 0.8797 0.2806 0.062 Uiso 1 1 calc R . . 

C11 C 0.2890(5) 0.8679(9) 0.3379(4) 0.033(2) Uani 1 1 d . . . 

C12 C 0.3033(5) 0.7095(9) 0.3386(4) 0.034(2) Uani 1 1 d . . . 

C13 C 0.3780(6) 0.6512(9) 0.3740(4) 0.039(2) Uani 1 1 d . . . 

C14 C 0.2347(5) 0.6096(9) 0.3016(5) 0.037(2) Uani 1 1 d . . . 

C15 C 0.2429(6) 0.5714(9) 0.2239(5) 0.040(2) Uani 1 1 d . . . 

C16 C 0.3142(6) 0.6192(10) 0.1782(5) 0.055(3) Uani 1 1 d . . . 

H16 H 0.3576 0.6814 0.1994 0.067 Uiso 1 1 calc R . . 

C17 C 0.3213(7) 0.5757(13) 0.1017(6) 0.076(3) Uani 1 1 d . . . 

H17 H 0.3696 0.6058 0.0721 0.091 Uiso 1 1 calc R . . 

C18 C 0.2532(8) 0.4848(14) 0.0705(6) 0.095(4) Uani 1 1 d . . . 

H18 H 0.2565 0.4572 0.0190 0.114 Uiso 1 1 calc R . . 

C19 C 0.1838(7) 0.4365(13) 0.1118(6) 0.082(3) Uani 1 1 d . . . 

H19 H 0.1416 0.3734 0.0893 0.098 Uiso 1 1 calc R . . 

C20 C 0.1740(7) 0.4806(10) 0.1895(5) 0.056(3) Uani 1 1 d . . . 

C21 C 0.0998(6) 0.4416(11) 0.2320(6) 0.064(3) Uani 1 1 d . . . 

H21 H 0.0545 0.3860 0.2089 0.077 Uiso 1 1 calc R . . 

C22 C 0.0921(5) 0.4821(10) 0.3051(5) 0.052(3) Uani 1 1 d . . . 

H22 H 0.0415 0.4548 0.3325 0.062 Uiso 1 1 calc R . . 

C23 C 0.1603(6) 0.5664(9) 0.3415(5) 0.041(2) Uani 1 1 d . . . 

C24 C 0.0612(6) 0.6929(11) 0.4576(6) 0.055(3) Uani 1 1 d . . . 

C25 C 0.1066(6) 0.6768(11) 0.5928(5) 0.076(3) Uani 1 1 d . . . 

H25A H 0.0861 0.7127 0.6416 0.114 Uiso 1 1 calc R . . 

H25B H 0.1656 0.7146 0.5834 0.114 Uiso 1 1 calc R . . 

H25C H 0.1080 0.5696 0.5933 0.114 Uiso 1 1 calc R . . 

C26 C -0.0300(6) 0.8112(12) 0.5535(5) 0.084(3) Uani 1 1 d . . . 

H26A H -0.0302 0.8266 0.6081 0.125 Uiso 1 1 calc R . . 

H26B H -0.0830 0.7576 0.5384 0.125 Uiso 1 1 calc R . . 

H26C H -0.0288 0.9061 0.5278 0.125 Uiso 1 1 calc R . . 

H2 H 0.4513 0.4426 0.4122 0.100 Uiso 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 

S1 0.0573(17) 0.084(2) 0.0460(14) 0.0065(16) 0.0003(11) 0.0090(16) 

N1 0.049(5) 0.091(7) 0.058(6) -0.005(5) -0.006(4) 0.017(5) 

N2 0.061(6) 0.086(7) 0.044(5) -0.001(5) -0.005(4) 0.026(5) 

O1 0.077(5) 0.048(4) 0.036(4) 0.000(3) -0.015(3) 0.004(3) 

O2 0.064(4) 0.031(4) 0.059(4) 0.002(3) -0.022(3) 0.004(3) 

O3 0.075(5) 0.110(6) 0.062(4) 0.010(4) -0.013(4) 0.035(5) 

C1 0.058(7) 0.113(10) 0.106(8) 0.015(8) -0.007(6) 0.040(7) 

C2 0.117(10) 0.186(14) 0.053(8) 0.012(8) 0.016(7) 0.061(10) 

C3 0.048(6) 0.032(6) 0.049(6) -0.014(5) -0.016(5) 0.003(5) 

C4 0.033(6) 0.045(6) 0.038(5) 0.003(5) -0.016(4) -0.005(5) 

C5 0.048(6) 0.032(6) 0.034(5) -0.008(5) -0.001(4) -0.020(5) 

C6 0.047(6) 0.038(6) 0.031(5) 0.003(5) -0.003(5) 0.012(5) 

C7 0.080(8) 0.036(7) 0.056(6) -0.010(5) -0.001(6) -0.020(6) 

C8 0.063(7) 0.048(6) 0.062(7) 0.000(6) -0.007(6) 0.023(6) 

C9 0.074(7) 0.047(7) 0.055(6) -0.013(6) -0.017(6) 0.009(6) 

C10 0.058(7) 0.042(7) 0.054(6) 0.008(5) -0.018(5) 0.003(5) 

C11 0.038(5) 0.038(6) 0.024(5) -0.001(4) 0.003(4) -0.011(5) 

C12 0.045(6) 0.019(5) 0.039(5) 0.000(4) -0.006(5) -0.002(5) 

C13 0.052(6) 0.030(6) 0.034(5) 0.011(4) -0.005(5) -0.003(5) 

C14 0.034(5) 0.033(5) 0.043(6) 0.000(5) -0.009(4) 0.004(5) 

C15 0.042(6) 0.041(6) 0.037(5) 0.001(5) -0.001(5) 0.002(5) 

C16 0.053(7) 0.059(7) 0.054(7) -0.004(6) -0.010(5) 0.003(6) 

C17 0.061(7) 0.117(10) 0.050(7) 0.009(7) 0.006(5) 0.025(8) 

C18 0.115(11) 0.117(11) 0.052(8) -0.032(8) -0.027(8) 0.000(10) 

C19 0.084(9) 0.093(9) 0.069(8) -0.031(8) -0.004(6) -0.010(8) 

C20 0.078(8) 0.043(6) 0.047(6) -0.009(5) -0.028(6) 0.006(6) 

C21 0.066(8) 0.048(7) 0.078(8) 0.012(7) -0.006(6) -0.017(6) 

C22 0.039(6) 0.061(7) 0.055(7) 0.024(6) -0.010(5) -0.015(5) 

C23 0.030(5) 0.036(5) 0.057(6) 0.011(5) -0.001(5) 0.001(5) 

C24 0.044(6) 0.058(7) 0.065(7) -0.001(6) -0.004(5) -0.005(6) 

C25 0.069(7) 0.096(8) 0.064(7) -0.006(6) -0.010(6) -0.021(7) 

C26 0.071(8) 0.099(9) 0.081(8) 0.007(7) 0.014(6) 0.035(7) 

  

_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 C23 1.772(8) . ? 

S1 C24 1.763(9) . ? 

N1 C3 1.322(9) . ? 

N1 C2 1.458(10) . ? 

N1 C1 1.476(10) . ? 

N2 C24 1.365(11) . ? 

N2 C26 1.421(10) . ? 

N2 C25 1.437(10) . ? 

O1 C3 1.240(9) . ? 

O2 C13 1.379(8) . ? 

O2 H2 1.27 . ? 

O3 C24 1.206(10) . ? 

C3 C4 1.507(10) . ? 

C4 C5 1.355(10) . ? 

C4 C13 1.414(10) . ? 

C5 C6 1.416(10) . ? 

C6 C11 1.423(10) . ? 

C6 C7 1.424(11) . ? 

C7 C8 1.358(11) . ? 

C8 C9 1.361(11) . ? 

C9 C10 1.361(11) . ? 

C10 C11 1.405(10) . ? 

C11 C12 1.433(10) . ? 

C12 C13 1.373(10) . ? 

C12 C14 1.501(10) . ? 

C14 C23 1.373(9) . ? 

C14 C15 1.400(10) . ? 

C15 C16 1.402(10) . ? 

C15 C20 1.438(11) . ? 

C16 C17 1.390(11) . ? 

C17 C18 1.409(13) . ? 

C18 C19 1.339(12) . ? 

C19 C20 1.416(12) . ? 

C20 C21 1.383(11) . ? 

C21 C22 1.328(11) . ? 

C22 C23 1.414(10) . ? 

  

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 

C23 S1 C24 102.5(5) . . ? 

C3 N1 C2 124.6(8) . . ? 

C3 N1 C1 120.5(7) . . ? 

C2 N1 C1 114.8(8) . . ? 

C24 N2 C26 119.6(8) . . ? 

C24 N2 C25 121.5(8) . . ? 

C26 N2 C25 118.9(8) . . ? 

O1 C3 N1 123.4(8) . . ? 

O1 C3 C4 118.1(8) . . ? 

N1 C3 C4 118.5(8) . . ? 

C5 C4 C13 118.5(8) . . ? 

C5 C4 C3 121.3(8) . . ? 

C13 C4 C3 120.3(8) . . ? 

C4 C5 C6 123.0(8) . . ? 

C5 C6 C11 118.3(8) . . ? 

C5 C6 C7 122.9(8) . . ? 

C11 C6 C7 118.8(8) . . ? 

C8 C7 C6 121.3(9) . . ? 

C7 C8 C9 119.3(9) . . ? 

C10 C9 C8 122.1(9) . . ? 

C9 C10 C11 121.3(9) . . ? 

C6 C11 C10 117.2(8) . . ? 

C6 C11 C12 118.5(8) .. . ? 

C10 C11 C12 124.3(8) . . ? 

C13 C12 C11 120.0(8) . . ? 

C13 C12 C14 121.0(7) . . ? 

C11 C12 C14 118.9(7) . . ? 

C12 C13 O2 117.0(8) . . ? 

C12 C13 C4 121.6(8) . . ? 

O2 C13 C4 121.4(8) . . ? 

C23 C14 C15 119.8(8) . . ? 

C23 C14 C12 120.3(8) . . ? 

C15 C14 C12 119.7(8) . . ? 

C14 C15 C16 123.1(8) . . ? 

C14 C15 C20 118.1(8) . . ? 

C16 C15 C20 118.7(8) . . ? 

C15 C16 C17 121.5(9) . . ? 

C16 C17 C18 118.0(9) . . ? 

C19 C18 C17 122.7(10) . . ? 

C18 C19 C20 120.6(10) . . ? 

C21 C20 C19 122.0(10) . . ? 

C21 C20 C15 119.6(9) . . ? 

C19 C20 C15 118.4(10) . . ? 

C22 C21 C20 121.3(9) . . ? 

C21 C22 C23 120.4(8) . . ? 

C14 C23 C22 120.6(8) . . ? 

C14 C23 S1 117.9(6) . . ? 

C22 C23 S1 120.7(7) . . ? 

O3 C24 N2 123.2(9) . . ? 

O3 C24 S1 123.4(8) . . ? 

N2 C24 S1 113.4(7) . . ? 

H2 O2 C13 117.0 . . ? 

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 

C2 N1 C3 O1 -178.3(9) . . . . ? 

C1 N1 C3 O1 -0.9(14) . . . . ? 

C2 N1 C3 C4 3.0(14) . . . . ? 

C1 N1 C3 C4 -179.6(8) . . . . ? 

O1 C3 C4 C5 81.0(11) . . . . ? 

N1 C3 C4 C5 -100.1(10) . . . . ? 

O1 C3 C4 C13 -99.6(9) . . . . ? 

N1 C3 C4 C13 79.2(11) . . . . ? 

C13 C4 C5 C6 0.4(13) . . . . ? 

C3 C4 C5 C6 179.7(7) . . . . ? 

C4 C5 C6 C11 1.3(12) . . . . ? 

C4 C5 C6 C7 178.6(8) . . . . ? 

C5 C6 C7 C8 -177.4(8) . . . . ? 

C11 C6 C7 C8 -0.2(13) . . . . ? 

C6 C7 C8 C9 -1.7(14) . . . . ? 

C7 C8 C9 C10 2.1(14) . . . . ? 

C8 C9 C10 C11 -0.5(14) . . . . ? 

C5 C6 C11 C10 179.0(7) . . . . ? 

C7 C6 C11 C10 1.7(11) . . . . ? 

C5 C6 C11 C12 -2.8(11) . . . . ? 

C7 C6 C11 C12 179.8(7) . . . . ? 

C9 C10 C11 C6 -1.4(12) . . . . ? 

C9 C10 C11 C12 -179.4(8) . . . . ? 

C6 C11 C12 C13 2.7(12) . . . . ? 

C10 C11 C12 C13 -179.3(7) . . . . ? 

C6 C11 C12 C14 -178.4(7) . . . . ? 

C10 C11 C12 C14 -0.4(12) . . . . ? 

C11 C12 C13 O2 180.0(7) . . . . ? 

C14 C12 C13 O2 1.2(12) . . . . ? 

C11 C12 C13 C4 -1.0(12) . . . . ? 

C14 C12 C13 C4 -179.9(7) . . . . ? 

C5 C4 C13 C12 -0.6(13) . . . . ? 

C3 C4 C13 C12 -179.9(8) . . . . ? 

C5 C4 C13 O2 178.4(7) . . . . ? 

C3 C4 C13 O2 -1.0(12) . . . . ? 

C13 C12 C14 C23 95.1(10) . . . . ? 

C11 C12 C14 C23 -83.8(10) . . . . ? 

C13 C12 C14 C15 -90.5(10) . . . . ? 

C11 C12 C14 C15 90.6(10) . . . . ? 

C23 C14 C15 C16 176.0(8) . . . . ? 

C12 C14 C15 C16 1.6(12) . . . . ? 

C23 C14 C15 C20 -3.1(12) . . . . ? 

C12 C14 C15 C20 -177.4(7) . . . . ? 

C14 C15 C16 C17 178.3(9) . . . . ? 

C20 C15 C16 C17 -2.7(13) . . . . ? 

C15 C16 C17 C18 1.7(14) . . . . ? 

C16 C17 C18 C19 -1.6(17) . . . . ? 

C17 C18 C19 C20 2.5(18) . . . . ? 

C18 C19 C20 C21 175.2(11) . . . . ? 

C18 C19 C20 C15 -3.4(15) . . . . ? 

C14 C15 C20 C21 3.9(13) . . . . ? 

C16 C15 C20 C21 -175.2(8) . . . . ? 

C14 C15 C20 C19 -177.5(8) . . . . ? 

C16 C15 C20 C19 3.5(13) . . . . ? 

C19 C20 C21 C22 179.1(10) . . . . ? 

C15 C20 C21 C22 -2.3(14) . . . . ? 

C20 C21 C22 C23 -0.2(14) . . . . ? 

C15 C14 C23 C22 0.7(12) . . . . ? 

C12 C14 C23 C22 175.0(7) . . . . ? 

C15 C14 C23 S1 170.4(6) . . . . ? 

C12 C14 C23 S1 -15.2(10) . . . . ? 

C21 C22 C23 C14 1.0(13) . . . . ? 

C21 C22 C23 S1 -168.4(7) . . . . ? 

C24 S1 C23 C14 127.0(7) . . . . ? 

C24 S1 C23 C22 -63.3(8) . . . . ? 

C26 N2 C24 O3 -1.0(15) . . . . ? 

C25 N2 C24 O3 177.5(10) . . . . ? 

C26 N2 C24 S1 178.6(7) . . . . ? 

C25 N2 C24 S1 -2.9(11) . . . . ? 

C23 S1 C24 O3 -0.2(10) . . . . ? 

C23 S1 C24 N2 -179.8(7) . . . . ? 

  

_diffrn_measured_fraction_theta_max    1.000 

_diffrn_reflns_theta_full              21.00 

_diffrn_measured_fraction_theta_full   1.000 

_refine_diff_density_max    0.197 

_refine_diff_density_min   -0.237 

_refine_diff_density_rms    0.054