# Supplementary Material (ESI) for Perkin Transactions 1
# This journal is © The Royal Society of Chemistry 2002


data_sw9801 

_database_code_CSD	192684


_journal_coden_Cambridge      207


loop_
_publ_author_name
'Stuart Warren'
'Lorenzo Caggiano'
'David J. Fox'
'David House'
'Zoe A. Jones'
'Fraser Kerr'

_publ_contact_author_name     	'Dr Stuart Warren'  
_publ_contact_author_address 
;
University Chemical Laboratories
University of Cambridge
Lensfield Road
Cambridge
Cambridgeshire
CB2 1EW
UNITED KINGDOM
;

_publ_contact_author_email       'SW134@CAM.AC.UK'

_publ_requested_journal       'Perkin Transactions 1'


_publ_section_title		
;
Asymmetric synthesis of tetrahydrofurans by competitive
[1,2]-phenylsulfanyl (PhS) migrations under thermodynamic control
;

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C20 H20 N2 O7 S' 
_chemical_formula_weight          432.44 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'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'   0.0311   0.0180 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0492   0.0322 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.3331   0.5567 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pbca 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'x+1/2, -y+1/2, -z' 
'-x, y+1/2, -z+1/2' 
'-x+1/2, -y, z+1/2' 
'-x, -y, -z' 
'-x-1/2, y-1/2, z' 
'x, -y-1/2, z-1/2' 
'x-1/2, y, -z-1/2' 

_cell_length_a                    8.527(2) 
_cell_length_b                    21.517(3) 
_cell_length_c                    22.053(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4046.2(12) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     210(2) 
_cell_measurement_reflns_used     28 
_cell_measurement_theta_min       26 
_cell_measurement_theta_max       30 

_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.46 
_exptl_crystal_size_mid           0.19 
_exptl_crystal_size_min           0.19 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.420 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1808 
_exptl_absorpt_coefficient_mu     1.830 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       210(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Stoe' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   90 
_diffrn_standards_decay_%         1 
_diffrn_reflns_number             3905 
_diffrn_reflns_av_R_equivalents   0.0249 
_diffrn_reflns_av_sigmaI/netI     0.0464 
_diffrn_reflns_limit_h_min        -4 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          7.75 
_diffrn_reflns_theta_max          54.88 
_reflns_number_total              2511 
_reflns_number_gt                 1779 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_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 w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.5572P] 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          2511 
_refine_ls_number_parameters      273 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0724 
_refine_ls_R_factor_gt            0.0434 
_refine_ls_wR_factor_ref          0.1006 
_refine_ls_wR_factor_gt           0.0897 
_refine_ls_goodness_of_fit_ref    1.065 
_refine_ls_restrained_S_all       1.065 
_refine_ls_shift/su_max           0.001 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
S1 S 0.50415(12) 0.23228(4) 0.17493(4) 0.0467(3) Uani 1 d . . . 
O1 O 0.7246(3) 0.38607(10) 0.11296(10) 0.0486(6) Uani 1 d . . . 
O2 O 0.3261(3) 0.44856(10) 0.10802(9) 0.0453(6) Uani 1 d . . . 
O3 O 0.3141(3) 0.47960(10) 0.01057(9) 0.0459(6) Uani 1 d . . . 
O4 O -0.0803(3) 0.64088(12) -0.03404(11) 0.0623(8) Uani 1 d . . . 
O5 O -0.2319(3) 0.67561(12) 0.03652(12) 0.0683(8) Uani 1 d . . . 
O6 O -0.1007(3) 0.48776(12) 0.24348(11) 0.0647(8) Uani 1 d . . . 
O7 O -0.2790(4) 0.55558(13) 0.22051(11) 0.0638(8) Uani 1 d . . . 
N1 N -0.1307(4) 0.64073(13) 0.01783(14) 0.0467(8) Uani 1 d . . . 
N2 N -0.1579(4) 0.52689(15) 0.21009(13) 0.0495(8) Uani 1 d . . . 
C1 C 0.5468(4) 0.30097(15) 0.12941(13) 0.0367(8) Uani 1 d . . . 
H1 H 0.5606 0.2873 0.0869 0.044 Uiso 1 calc R . . 
C2 C 0.7014(4) 0.33050(16) 0.15027(15) 0.0461(9) Uani 1 d . . . 
C3 C 0.6036(4) 0.43126(16) 0.11673(15) 0.0488(10) Uani 1 d . . . 
H3A H 0.6308 0.4672 0.0915 0.059 Uiso 1 calc R . . 
H3B H 0.5933 0.4455 0.1587 0.059 Uiso 1 calc R . . 
C4 C 0.4506(4) 0.40442(14) 0.09574(14) 0.0411(9) Uani 1 d . . . 
H4 H 0.4553 0.3950 0.0518 0.049 Uiso 1 calc R . . 
C5 C 0.4101(4) 0.34659(14) 0.13116(13) 0.0392(9) Uani 1 d . . . 
H5A H 0.3166 0.3271 0.1137 0.047 Uiso 1 calc R . . 
H5B H 0.3868 0.3577 0.1733 0.047 Uiso 1 calc R . . 
C6 C 0.7017(5) 0.34786(16) 0.21767(14) 0.0596(11) Uani 1 d . . . 
H6A H 0.7037 0.3103 0.2420 0.072 Uiso 1 calc R . . 
H6B H 0.6078 0.3715 0.2270 0.072 Uiso 1 calc R . . 
H6C H 0.7936 0.3728 0.2266 0.072 Uiso 1 calc R . . 
C7 C 0.8424(4) 0.29038(18) 0.13529(19) 0.0651(12) Uani 1 d . . . 
H7A H 0.8344 0.2511 0.1567 0.078 Uiso 1 calc R . . 
H7B H 0.9375 0.3117 0.1476 0.078 Uiso 1 calc R . . 
H7C H 0.8455 0.2827 0.0920 0.078 Uiso 1 calc R . . 
C8 C 0.3380(4) 0.19942(15) 0.13899(14) 0.0383(8) Uani 1 d . . . 
C9 C 0.2977(4) 0.20752(15) 0.07851(15) 0.0460(9) Uani 1 d . . . 
H9 H 0.3568 0.2344 0.0539 0.055 Uiso 1 calc R . . 
C10 C 0.1712(4) 0.17617(18) 0.05456(17) 0.0542(10) Uani 1 d . . . 
H10 H 0.1439 0.1827 0.0138 0.065 Uiso 1 calc R . . 
C11 C 0.0837(5) 0.13545(18) 0.08886(19) 0.0627(11) Uani 1 d . . . 
H11 H -0.0008 0.1136 0.0718 0.075 Uiso 1 calc R . . 
C12 C 0.1236(5) 0.12764(19) 0.14892(19) 0.0668(12) Uani 1 d . . . 
H12 H 0.0650 0.1002 0.1732 0.080 Uiso 1 calc R . . 
C13 C 0.2487(5) 0.15966(17) 0.17405(16) 0.0570(10) Uani 1 d . . . 
H13 H 0.2730 0.1543 0.2153 0.068 Uiso 1 calc R . . 
C14 C 0.2660(4) 0.48088(14) 0.06189(14) 0.0381(8) Uani 1 d . . . 
C15 C 0.1257(4) 0.51688(14) 0.08156(13) 0.0356(8) Uani 1 d . . . 
C16 C 0.0656(4) 0.56087(14) 0.04226(14) 0.0374(8) Uani 1 d . . . 
H16 H 0.1127 0.5681 0.0044 0.045 Uiso 1 calc R . . 
C17 C -0.0652(4) 0.59390(14) 0.05991(14) 0.0370(8) Uani 1 d . . . 
C18 C -0.1394(4) 0.58480(14) 0.11465(14) 0.0400(9) Uani 1 d . . . 
H18 H -0.2278 0.6081 0.1260 0.048 Uiso 1 calc R . . 
C19 C -0.0774(4) 0.53986(15) 0.15185(14) 0.0383(8) Uani 1 d . . . 
C20 C 0.0542(4) 0.50642(15) 0.13716(14) 0.0403(9) Uani 1 d . . . 
H20 H 0.0953 0.4769 0.1643 0.048 Uiso 1 calc R . . 

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 0.0564(6) 0.0455(5) 0.0380(4) 0.0095(4) -0.0080(5) 0.0018(5) 
O1 0.0438(16) 0.0522(14) 0.0497(13) 0.0098(12) 0.0001(12) 0.0028(13) 
O2 0.0614(17) 0.0443(13) 0.0303(12) -0.0004(11) -0.0034(12) 0.0205(13) 
O3 0.0507(16) 0.0530(14) 0.0340(13) 0.0089(11) 0.0025(12) 0.0062(13) 
O4 0.0641(19) 0.0710(18) 0.0518(16) 0.0207(13) 0.0049(15) 0.0138(16) 
O5 0.071(2) 0.0592(18) 0.0744(18) 0.0106(14) 0.0084(17) 0.0311(16) 
O6 0.078(2) 0.0717(16) 0.0441(14) 0.0135(14) 0.0015(16) -0.0002(17) 
O7 0.063(2) 0.0737(19) 0.0552(16) -0.0042(14) 0.0163(15) 0.0036(17) 
N1 0.045(2) 0.0432(18) 0.052(2) 0.0044(15) -0.0063(17) 0.0001(17) 
N2 0.054(2) 0.054(2) 0.0411(18) -0.0074(16) 0.0009(17) -0.0128(19) 
C1 0.042(2) 0.0417(19) 0.0269(16) 0.0051(15) -0.0004(16) 0.0068(18) 
C2 0.045(2) 0.051(2) 0.0425(19) 0.0094(17) -0.0064(19) 0.002(2) 
C3 0.058(3) 0.046(2) 0.043(2) 0.0082(17) -0.003(2) 0.002(2) 
C4 0.050(3) 0.042(2) 0.0308(18) -0.0004(15) 0.0010(17) 0.0100(19) 
C5 0.040(2) 0.043(2) 0.0347(18) -0.0013(15) -0.0015(17) 0.0034(18) 
C6 0.073(3) 0.061(2) 0.046(2) 0.0056(18) -0.022(2) -0.005(2) 
C7 0.040(2) 0.069(3) 0.087(3) 0.008(2) -0.008(2) 0.003(2) 
C8 0.040(2) 0.0375(18) 0.0372(18) 0.0029(16) 0.0032(17) 0.0089(18) 
C9 0.050(2) 0.044(2) 0.045(2) 0.0045(17) -0.0029(19) -0.0007(19) 
C10 0.053(3) 0.060(3) 0.050(2) 0.003(2) -0.008(2) 0.007(2) 
C11 0.045(3) 0.065(3) 0.078(3) 0.005(2) -0.006(2) 0.001(2) 
C12 0.059(3) 0.069(3) 0.072(3) 0.019(2) 0.005(3) -0.008(2) 
C13 0.061(3) 0.062(2) 0.048(2) 0.010(2) 0.003(2) -0.001(2) 
C14 0.047(2) 0.0321(18) 0.0348(19) -0.0004(16) -0.0051(19) -0.0024(18) 
C15 0.043(2) 0.0288(17) 0.0350(17) -0.0018(15) -0.0053(17) -0.0023(17) 
C16 0.040(2) 0.0350(18) 0.0376(18) -0.0038(15) -0.0032(17) -0.0022(18) 
C17 0.041(2) 0.0336(18) 0.0368(19) 0.0031(15) -0.0086(18) -0.0079(18) 
C18 0.039(2) 0.0342(19) 0.047(2) -0.0089(16) 0.0002(18) -0.0049(18) 
C19 0.043(2) 0.041(2) 0.0310(18) -0.0054(15) -0.0037(18) -0.0058(19) 
C20 0.049(2) 0.0390(19) 0.0329(18) -0.0010(15) -0.0057(18) -0.0056(19) 

_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 C8 1.771(3) . ? 
S1 C1 1.823(3) . ? 
O1 C3 1.421(4) . ? 
O1 C2 1.465(4) . ? 
O2 C14 1.335(3) . ? 
O2 C4 1.450(4) . ? 
O3 C14 1.204(3) . ? 
O4 N1 1.222(3) . ? 
O5 N1 1.216(3) . ? 
O6 N2 1.220(3) . ? 
O7 N2 1.225(4) . ? 
N1 C17 1.480(4) . ? 
N2 C19 1.483(4) . ? 
C1 C5 1.524(4) . ? 
C1 C2 1.534(4) . ? 
C2 C7 1.517(5) . ? 
C2 C6 1.533(4) . ? 
C3 C4 1.500(5) . ? 
C4 C5 1.509(4) . ? 
C8 C13 1.382(4) . ? 
C8 C9 1.388(4) . ? 
C9 C10 1.377(5) . ? 
C10 C11 1.377(5) . ? 
C11 C12 1.378(5) . ? 
C12 C13 1.386(5) . ? 
C14 C15 1.490(5) . ? 
C15 C16 1.382(4) . ? 
C15 C20 1.388(4) . ? 
C16 C17 1.378(4) . ? 
C17 C18 1.377(4) . ? 
C18 C19 1.374(4) . ? 
C19 C20 1.372(5) . ? 

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 
C8 S1 C1 103.71(15) . . ? 
C3 O1 C2 115.3(3) . . ? 
C14 O2 C4 118.7(2) . . ? 
O5 N1 O4 124.4(3) . . ? 
O5 N1 C17 118.4(3) . . ? 
O4 N1 C17 117.1(3) . . ? 
O6 N2 O7 124.9(3) . . ? 
O6 N2 C19 117.9(3) . . ? 
O7 N2 C19 117.3(3) . . ? 
C5 C1 C2 112.5(3) . . ? 
C5 C1 S1 110.8(2) . . ? 
C2 C1 S1 110.0(2) . . ? 
O1 C2 C7 103.6(3) . . ? 
O1 C2 C6 110.2(3) . . ? 
C7 C2 C6 110.4(3) . . ? 
O1 C2 C1 106.6(2) . . ? 
C7 C2 C1 112.3(3) . . ? 
C6 C2 C1 113.1(3) . . ? 
O1 C3 C4 110.5(3) . . ? 
O2 C4 C3 109.1(3) . . ? 
O2 C4 C5 106.0(3) . . ? 
C3 C4 C5 110.9(3) . . ? 
C4 C5 C1 110.1(3) . . ? 
C13 C8 C9 118.6(3) . . ? 
C13 C8 S1 116.0(3) . . ? 
C9 C8 S1 125.3(3) . . ? 
C10 C9 C8 120.1(3) . . ? 
C11 C10 C9 121.7(4) . . ? 
C10 C11 C12 118.2(4) . . ? 
C11 C12 C13 120.9(4) . . ? 
C8 C13 C12 120.6(3) . . ? 
O3 C14 O2 125.0(3) . . ? 
O3 C14 C15 124.0(3) . . ? 
O2 C14 C15 110.9(3) . . ? 
C16 C15 C20 120.2(3) . . ? 
C16 C15 C14 118.1(3) . . ? 
C20 C15 C14 121.7(3) . . ? 
C17 C16 C15 118.4(3) . . ? 
C18 C17 C16 123.1(3) . . ? 
C18 C17 N1 118.2(3) . . ? 
C16 C17 N1 118.7(3) . . ? 
C19 C18 C17 116.5(3) . . ? 
C20 C19 C18 122.9(3) . . ? 
C20 C19 N2 119.0(3) . . ? 
C18 C19 N2 118.2(3) . . ? 
C19 C20 C15 118.9(3) . . ? 

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 
C8 S1 C1 C5 61.9(2) . . . . ? 
C8 S1 C1 C2 -173.0(2) . . . . ? 
C3 O1 C2 C7 177.7(3) . . . . ? 
C3 O1 C2 C6 -64.1(4) . . . . ? 
C3 O1 C2 C1 59.0(3) . . . . ? 
C5 C1 C2 O1 -54.2(3) . . . . ? 
S1 C1 C2 O1 -178.3(2) . . . . ? 
C5 C1 C2 C7 -167.1(3) . . . . ? 
S1 C1 C2 C7 68.9(3) . . . . ? 
C5 C1 C2 C6 67.1(3) . . . . ? 
S1 C1 C2 C6 -57.0(3) . . . . ? 
C2 O1 C3 C4 -61.2(3) . . . . ? 
C14 O2 C4 C3 104.8(3) . . . . ? 
C14 O2 C4 C5 -135.7(3) . . . . ? 
O1 C3 C4 O2 172.1(2) . . . . ? 
O1 C3 C4 C5 55.7(3) . . . . ? 
O2 C4 C5 C1 -171.0(2) . . . . ? 
C3 C4 C5 C1 -52.7(3) . . . . ? 
C2 C1 C5 C4 53.7(3) . . . . ? 
S1 C1 C5 C4 177.3(2) . . . . ? 
C1 S1 C8 C13 -159.1(3) . . . . ? 
C1 S1 C8 C9 25.1(3) . . . . ? 
C13 C8 C9 C10 -0.1(5) . . . . ? 
S1 C8 C9 C10 175.6(3) . . . . ? 
C8 C9 C10 C11 -1.3(5) . . . . ? 
C9 C10 C11 C12 1.5(6) . . . . ? 
C10 C11 C12 C13 -0.3(6) . . . . ? 
C9 C8 C13 C12 1.3(5) . . . . ? 
S1 C8 C13 C12 -174.8(3) . . . . ? 
C11 C12 C13 C8 -1.1(6) . . . . ? 
C4 O2 C14 O3 -5.3(5) . . . . ? 
C4 O2 C14 C15 172.0(3) . . . . ? 
O3 C14 C15 C16 -13.5(5) . . . . ? 
O2 C14 C15 C16 169.1(3) . . . . ? 
O3 C14 C15 C20 165.4(3) . . . . ? 
O2 C14 C15 C20 -12.0(4) . . . . ? 
C20 C15 C16 C17 0.4(5) . . . . ? 
C14 C15 C16 C17 179.4(3) . . . . ? 
C15 C16 C17 C18 -0.5(5) . . . . ? 
C15 C16 C17 N1 -179.6(3) . . . . ? 
O5 N1 C17 C18 10.8(4) . . . . ? 
O4 N1 C17 C18 -168.0(3) . . . . ? 
O5 N1 C17 C16 -170.0(3) . . . . ? 
O4 N1 C17 C16 11.1(4) . . . . ? 
C16 C17 C18 C19 -0.7(5) . . . . ? 
N1 C17 C18 C19 178.4(3) . . . . ? 
C17 C18 C19 C20 2.0(5) . . . . ? 
C17 C18 C19 N2 -177.5(3) . . . . ? 
O6 N2 C19 C20 1.9(4) . . . . ? 
O7 N2 C19 C20 -176.8(3) . . . . ? 
O6 N2 C19 C18 -178.6(3) . . . . ? 
O7 N2 C19 C18 2.7(4) . . . . ? 
C18 C19 C20 C15 -2.0(5) . . . . ? 
N2 C19 C20 C15 177.4(3) . . . . ? 
C16 C15 C20 C19 0.8(5) . . . . ? 
C14 C15 C20 C19 -178.1(3) . . . . ? 

_diffrn_measured_fraction_theta_max    0.870 
_diffrn_reflns_theta_full              54.88 
_diffrn_measured_fraction_theta_full   0.870 
_refine_diff_density_max    0.159 
_refine_diff_density_min   -0.221 
_refine_diff_density_rms    0.042