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

 
data_xb7442 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C21 H29 Br N2 O5 S Si' 
_chemical_formula_weight          529.52
_chemical_absolute_configuration  unk 
  
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' 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.2901   2.4595 
 '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) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    12.179(3) 
_cell_length_b                    7.384(2) 
_cell_length_c                    14.019(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.130(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      1259.8(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     752 
_cell_measurement_theta_min       3.23 
_cell_measurement_theta_max       18.61 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.36 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.14 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.396 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              548 
_exptl_absorpt_coefficient_mu     1.794 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5659 
_exptl_absorpt_correction_T_max   0.7937 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       296(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   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             6890 
_diffrn_reflns_av_R_equivalents   0.0540 
_diffrn_reflns_av_sigmaI/netI     0.1402 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          1.45 
_diffrn_reflns_theta_max          26.26 
_reflns_number_total              4794 
_reflns_number_gt                 2447 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_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 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)+(0.0400P)²+0.9370P] 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    0.00(2) 
_refine_ls_number_reflns          4794 
_refine_ls_number_parameters      285 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.1328 
_refine_ls_R_factor_gt            0.0621 
_refine_ls_wR_factor_ref          0.1818 
_refine_ls_wR_factor_gt           0.1256 
_refine_ls_goodness_of_fit_ref    1.075 
_refine_ls_restrained_S_all       1.075 
_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 
Si1 Si 0.8164(3) 0.9132(5) 0.7382(2) 0.0664(10) Uani 1 1 d . . . 
Br1 Br 0.93485(8) 0.51295(16) 0.47952(7) 0.0713(4) Uani 1 1 d . . . 
S1 S 0.60526(18) 1.0261(4) 0.45475(14) 0.0477(6) Uani 1 1 d . . . 
N1 N 0.6537(6) 0.8323(10) 0.4815(5) 0.042(2) Uani 1 1 d . . . 
H1 H 0.6149 0.7604 0.5148 0.050 Uiso 1 1 calc R . . 
N2 N 0.4601(13) 0.9644(17) 0.0423(8) 0.098(4) Uani 1 1 d . . . 
O1 O 0.8417(6) 0.7870(10) 0.6453(4) 0.0605(19) Uani 1 1 d . . . 
O2 O 0.6909(6) 1.1578(9) 0.4644(5) 0.066(2) Uani 1 1 d . . . 
O3 O 0.5080(5) 1.0467(10) 0.5091(4) 0.0593(18) Uani 1 1 d . . . 
O4 O 0.5210(12) 1.008(3) -0.0150(7) 0.186(6) Uani 1 1 d . . . 
O5 O 0.3702(11) 0.8985(19) 0.0276(7) 0.145(5) Uani 1 1 d . . . 
C1 C 1.0249(12) 0.815(3) 0.8084(11) 0.132(6) Uani 1 1 d . . . 
H1A H 1.0691 0.7877 0.8646 0.199 Uiso 1 1 calc R . . 
H1B H 1.0480 0.9290 0.7825 0.199 Uiso 1 1 calc R . . 
H1C H 1.0333 0.7216 0.7618 0.199 Uiso 1 1 calc R . . 
C2 C 0.8707(14) 0.636(2) 0.8644(9) 0.140(7) Uani 1 1 d . . . 
H2A H 0.8611 0.5604 0.8090 0.209 Uiso 1 1 calc R . . 
H2B H 0.8026 0.6433 0.8966 0.209 Uiso 1 1 calc R . . 
H2C H 0.9262 0.5849 0.9067 0.209 Uiso 1 1 calc R . . 
C3 C 0.9000(16) 0.966(2) 0.9211(9) 0.172(9) Uani 1 1 d . . . 
H3A H 0.9267 0.9070 0.9785 0.258 Uiso 1 1 calc R . . 
H3B H 0.8252 1.0024 0.9282 0.258 Uiso 1 1 calc R . . 
H3C H 0.9443 1.0700 0.9091 0.258 Uiso 1 1 calc R . . 
C4 C 0.9062(13) 0.8281(18) 0.8337(10) 0.100(5) Uani 1 1 d . . . 
C5 C 0.6756(11) 0.9062(18) 0.7665(10) 0.106(5) Uani 1 1 d . . . 
H5A H 0.6328 0.9710 0.7188 0.159 Uiso 1 1 calc R . . 
H5B H 0.6664 0.9613 0.8277 0.159 Uiso 1 1 calc R . . 
H5C H 0.6514 0.7825 0.7684 0.159 Uiso 1 1 calc R . . 
C6 C 0.8584(11) 1.1483(17) 0.7090(10) 0.092(4) Uani 1 1 d . . . 
H6A H 0.9342 1.1490 0.6924 0.138 Uiso 1 1 calc R . . 
H6B H 0.8491 1.2248 0.7635 0.138 Uiso 1 1 calc R . . 
H6C H 0.8137 1.1924 0.6562 0.138 Uiso 1 1 calc R . . 
C7 C 0.7857(9) 0.6304(13) 0.6179(6) 0.055(3) Uani 1 1 d . . . 
H7A H 0.7095 0.6403 0.6352 0.066 Uiso 1 1 calc R . . 
H7B H 0.8178 0.5274 0.6516 0.066 Uiso 1 1 calc R . . 
C8 C 0.7909(7) 0.6006(12) 0.5133(6) 0.041(2) Uani 1 1 d . . . 
H8 H 0.7374 0.5060 0.4959 0.049 Uiso 1 1 calc R . . 
C9 C 0.7615(7) 0.7704(13) 0.4520(5) 0.038(2) Uani 1 1 d . . . 
H9 H 0.8148 0.8651 0.4697 0.046 Uiso 1 1 calc R . . 
C10 C 0.7672(7) 0.7407(13) 0.3431(6) 0.044(2) Uani 1 1 d . . . 
C11 C 0.8401(8) 0.8296(15) 0.2896(7) 0.056(3) Uani 1 1 d . . . 
H11 H 0.8912 0.9070 0.3190 0.067 Uiso 1 1 calc R . . 
C12 C 0.8395(10) 0.8070(18) 0.1936(8) 0.074(3) Uani 1 1 d . . . 
H12 H 0.8902 0.8693 0.1580 0.089 Uiso 1 1 calc R . . 
C13 C 0.7670(11) 0.6965(19) 0.1493(8) 0.079(4) Uani 1 1 d . . . 
H13 H 0.7679 0.6843 0.0833 0.095 Uiso 1 1 calc R . . 
C14 C 0.6917(10) 0.6011(16) 0.1987(7) 0.073(4) Uani 1 1 d . . . 
H14 H 0.6418 0.5252 0.1668 0.087 Uiso 1 1 calc R . . 
C15 C 0.6906(8) 0.6192(14) 0.2982(7) 0.057(3) Uani 1 1 d . . . 
H15 H 0.6413 0.5537 0.3338 0.068 Uiso 1 1 calc R . . 
C16 C 0.5594(7) 1.0154(16) 0.3343(5) 0.045(2) Uani 1 1 d . . . 
C17 C 0.4662(8) 0.9175(14) 0.3121(7) 0.059(3) Uani 1 1 d . . . 
H17 H 0.4257 0.8638 0.3594 0.071 Uiso 1 1 calc R . . 
C18 C 0.4331(10) 0.9011(15) 0.2119(10) 0.076(4) Uani 1 1 d . . . 
H18 H 0.3716 0.8336 0.1932 0.092 Uiso 1 1 calc R . . 
C19 C 0.4949(10) 0.988(2) 0.1451(7) 0.072(3) Uani 1 1 d . . . 
C20 C 0.5867(10) 1.0871(16) 0.1666(7) 0.075(4) Uani 1 1 d . . . 
H20 H 0.6265 1.1411 0.1190 0.089 Uiso 1 1 calc R . . 
C21 C 0.6186(9) 1.1050(14) 0.2617(8) 0.065(3) Uani 1 1 d . . . 
H21 H 0.6793 1.1759 0.2787 0.078 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 
Si1 O1 1.640(7) . ? 
Si1 C5 1.776(13) . ? 
Si1 C4 1.810(14) . ? 
Si1 C6 1.859(13) . ? 
Br1 C8 1.944(8) . ? 
S1 O2 1.429(7) . ? 
S1 O3 1.440(6) . ? 
S1 N1 1.587(8) . ? 
S1 C16 1.760(8) . ? 
N1 C9 1.464(11) . ? 
N1 H1 0.8600 . ? 
N2 O4 1.160(14) . ? 
N2 O5 1.209(15) . ? 
N2 C19 1.496(15) . ? 
O1 C7 1.389(11) . ? 
C1 C4 1.50(2) . ? 
C1 H1A 0.9600 . ? 
C1 H1B 0.9600 . ? 
C1 H1C 0.9600 . ? 
C2 C4 1.549(17) . ? 
C2 H2A 0.9600 . ? 
C2 H2B 0.9600 . ? 
C2 H2C 0.9600 . ? 
C3 C4 1.594(19) . ? 
C3 H3A 0.9600 . ? 
C3 H3B 0.9600 . ? 
C3 H3C 0.9600 . ? 
C5 H5A 0.9600 . ? 
C5 H5B 0.9600 . ? 
C5 H5C 0.9600 . ? 
C6 H6A 0.9600 . ? 
C6 H6B 0.9600 . ? 
C6 H6C 0.9600 . ? 
C7 C8 1.486(11) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 C9 1.555(12) . ? 
C8 H8 0.9800 . ? 
C9 C10 1.546(11) . ? 
C9 H9 0.9800 . ? 
C10 C11 1.353(12) . ? 
C10 C15 1.424(12) . ? 
C11 C12 1.357(13) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.338(16) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.365(16) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.401(13) . ? 
C14 H14 0.9300 . ? 
C15 H15 0.9300 . ? 
C16 C17 1.372(13) . ? 
C16 C21 1.431(13) . ? 
C17 C18 1.451(14) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.381(15) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.361(15) . ? 
C20 C21 1.380(13) . ? 
C20 H20 0.9300 . ? 
C21 H21 0.9300 . ? 
  
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 Si1 C5 111.9(6) . . ? 
O1 Si1 C4 105.3(6) . . ? 
C5 Si1 C4 112.7(7) . . ? 
O1 Si1 C6 107.2(5) . . ? 
C5 Si1 C6 110.6(6) . . ? 
C4 Si1 C6 108.8(7) . . ? 
O2 S1 O3 119.3(4) . . ? 
O2 S1 N1 109.1(4) . . ? 
O3 S1 N1 106.0(4) . . ? 
O2 S1 C16 109.0(5) . . ? 
O3 S1 C16 105.9(4) . . ? 
N1 S1 C16 106.7(5) . . ? 
C9 N1 S1 123.0(6) . . ? 
C9 N1 H1 118.5 . . ? 
S1 N1 H1 118.5 . . ? 
O4 N2 O5 126.4(14) . . ? 
O4 N2 C19 117.9(14) . . ? 
O5 N2 C19 115.7(14) . . ? 
C7 O1 Si1 126.0(6) . . ? 
C4 C1 H1A 109.5 . . ? 
C4 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
C4 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
C4 C2 H2A 109.5 . . ? 
C4 C2 H2B 109.5 . . ? 
H2A C2 H2B 109.5 . . ? 
C4 C2 H2C 109.5 . . ? 
H2A C2 H2C 109.5 . . ? 
H2B C2 H2C 109.5 . . ? 
C4 C3 H3A 109.5 . . ? 
C4 C3 H3B 109.5 . . ? 
H3A C3 H3B 109.5 . . ? 
C4 C3 H3C 109.5 . . ? 
H3A C3 H3C 109.5 . . ? 
H3B C3 H3C 109.5 . . ? 
C1 C4 C2 106.8(14) . . ? 
C1 C4 C3 107.1(13) . . ? 
C2 C4 C3 110.3(12) . . ? 
C1 C4 Si1 113.9(10) . . ? 
C2 C4 Si1 110.9(10) . . ? 
C3 C4 Si1 107.6(11) . . ? 
Si1 C5 H5A 109.5 . . ? 
Si1 C5 H5B 109.5 . . ? 
H5A C5 H5B 109.5 . . ? 
Si1 C5 H5C 109.5 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
Si1 C6 H6A 109.5 . . ? 
Si1 C6 H6B 109.5 . . ? 
H6A C6 H6B 109.5 . . ? 
Si1 C6 H6C 109.5 . . ? 
H6A C6 H6C 109.5 . . ? 
H6B C6 H6C 109.5 . . ? 
O1 C7 C8 110.9(8) . . ? 
O1 C7 H7A 109.5 . . ? 
C8 C7 H7A 109.5 . . ? 
O1 C7 H7B 109.5 . . ? 
C8 C7 H7B 109.5 . . ? 
H7A C7 H7B 108.0 . . ? 
C7 C8 C9 114.2(7) . . ? 
C7 C8 Br1 111.2(6) . . ? 
C9 C8 Br1 109.0(6) . . ? 
C7 C8 H8 107.4 . . ? 
C9 C8 H8 107.4 . . ? 
Br1 C8 H8 107.4 . . ? 
N1 C9 C10 113.4(7) . . ? 
N1 C9 C8 106.6(7) . . ? 
C10 C9 C8 114.5(7) . . ? 
N1 C9 H9 107.3 . . ? 
C10 C9 H9 107.3 . . ? 
C8 C9 H9 107.3 . . ? 
C11 C10 C15 119.5(9) . . ? 
C11 C10 C9 122.2(9) . . ? 
C15 C10 C9 118.2(9) . . ? 
C10 C11 C12 120.7(10) . . ? 
C10 C11 H11 119.6 . . ? 
C12 C11 H11 119.6 . . ? 
C13 C12 C11 121.0(11) . . ? 
C13 C12 H12 119.5 . . ? 
C11 C12 H12 119.5 . . ? 
C12 C13 C14 121.5(11) . . ? 
C12 C13 H13 119.2 . . ? 
C14 C13 H13 119.2 . . ? 
C13 C14 C15 119.2(11) . . ? 
C13 C14 H14 120.4 . . ? 
C15 C14 H14 120.4 . . ? 
C14 C15 C10 118.0(10) . . ? 
C14 C15 H15 121.0 . . ? 
C10 C15 H15 121.0 . . ? 
C17 C16 C21 121.1(9) . . ? 
C17 C16 S1 118.1(8) . . ? 
C21 C16 S1 120.8(8) . . ? 
C16 C17 C18 117.4(10) . . ? 
C16 C17 H17 121.3 . . ? 
C18 C17 H17 121.3 . . ? 
C19 C18 C17 118.6(11) . . ? 
C19 C18 H18 120.7 . . ? 
C17 C18 H18 120.7 . . ? 
C20 C19 C18 124.2(11) . . ? 
C20 C19 N2 118.5(12) . . ? 
C18 C19 N2 117.2(13) . . ? 
C19 C20 C21 117.7(10) . . ? 
C19 C20 H20 121.1 . . ? 
C21 C20 H20 121.1 . . ? 
C20 C21 C16 120.7(10) . . ? 
C20 C21 H21 119.6 . . ? 
C16 C21 H21 119.6 . . ? 
  
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 
O2 S1 N1 C9 -41.0(7) . . . . ? 
O3 S1 N1 C9 -170.7(7) . . . . ? 
C16 S1 N1 C9 76.6(8) . . . . ? 
C5 Si1 O1 C7 -30.1(10) . . . . ? 
C4 Si1 O1 C7 92.7(9) . . . . ? 
C6 Si1 O1 C7 -151.5(8) . . . . ? 
O1 Si1 C4 C1 52.2(12) . . . . ? 
C5 Si1 C4 C1 174.4(11) . . . . ? 
C6 Si1 C4 C1 -62.5(13) . . . . ? 
O1 Si1 C4 C2 -68.4(13) . . . . ? 
C5 Si1 C4 C2 53.8(14) . . . . ? 
C6 Si1 C4 C2 176.9(11) . . . . ? 
O1 Si1 C4 C3 170.8(10) . . . . ? 
C5 Si1 C4 C3 -66.9(11) . . . . ? 
C6 Si1 C4 C3 56.2(12) . . . . ? 
Si1 O1 C7 C8 153.1(6) . . . . ? 
O1 C7 C8 C9 -48.6(11) . . . . ? 
O1 C7 C8 Br1 75.2(8) . . . . ? 
S1 N1 C9 C10 -67.8(10) . . . . ? 
S1 N1 C9 C8 165.3(6) . . . . ? 
C7 C8 C9 N1 -54.0(9) . . . . ? 
Br1 C8 C9 N1 -179.0(6) . . . . ? 
C7 C8 C9 C10 179.7(8) . . . . ? 
Br1 C8 C9 C10 54.8(8) . . . . ? 
N1 C9 C10 C11 121.6(9) . . . . ? 
C8 C9 C10 C11 -115.7(10) . . . . ? 
N1 C9 C10 C15 -56.6(11) . . . . ? 
C8 C9 C10 C15 66.0(10) . . . . ? 
C15 C10 C11 C12 1.4(15) . . . . ? 
C9 C10 C11 C12 -176.8(9) . . . . ? 
C10 C11 C12 C13 0.0(18) . . . . ? 
C11 C12 C13 C14 -1(2) . . . . ? 
C12 C13 C14 C15 -0.2(18) . . . . ? 
C13 C14 C15 C10 1.5(15) . . . . ? 
C11 C10 C15 C14 -2.1(13) . . . . ? 
C9 C10 C15 C14 176.2(8) . . . . ? 
O2 S1 C16 C17 -170.1(8) . . . . ? 
O3 S1 C16 C17 -40.6(10) . . . . ? 
N1 S1 C16 C17 72.1(9) . . . . ? 
O2 S1 C16 C21 10.5(9) . . . . ? 
O3 S1 C16 C21 140.0(8) . . . . ? 
N1 S1 C16 C21 -107.3(9) . . . . ? 
C21 C16 C17 C18 3.0(15) . . . . ? 
S1 C16 C17 C18 -176.4(7) . . . . ? 
C16 C17 C18 C19 -1.7(14) . . . . ? 
C17 C18 C19 C20 0.9(18) . . . . ? 
C17 C18 C19 N2 178.6(9) . . . . ? 
O4 N2 C19 C20 11(2) . . . . ? 
O5 N2 C19 C20 -169.5(13) . . . . ? 
O4 N2 C19 C18 -166.7(16) . . . . ? 
O5 N2 C19 C18 12.6(18) . . . . ? 
C18 C19 C20 C21 -1.3(18) . . . . ? 
N2 C19 C20 C21 -179.0(10) . . . . ? 
C19 C20 C21 C16 2.5(16) . . . . ? 
C17 C16 C21 C20 -3.5(15) . . . . ? 
S1 C16 C21 C20 175.9(8) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              26.26 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    0.550 
_refine_diff_density_min   -0.474 
_refine_diff_density_rms    0.140 
