# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

_publ_contact_author_name        'Vijay Nair'
_publ_contact_author_email       'VIJAYNAIR 2001@YAHOO.COM'

_publ_section_title              
;
A novel pseudo four component reaction involving
homoenolate for the synthesis of gamma-aminobutyric acid (GABA)
derivatives
;
loop_
_publ_author_name
'Vijay Nair'
'Beneesh P. Babu'
'C. R. Sinu'
'Eringathodi Suresh'
'Vimal Varghese'

# Attachment 'vvt.cif'

data_360vvtfm(compound4b)
_database_code_depnum_ccdc_archive 'CCDC 737837'
#TrackingRef 'vvt.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H27 N O4 S'
_chemical_formula_weight         449.55

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   C2/c

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

_cell_length_a                   43.586(9)
_cell_length_b                   5.4702(12)
_cell_length_c                   22.829(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.916(4)
_cell_angle_gamma                90.00
_cell_volume                     4809.7(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1556
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      19.95

_exptl_crystal_description       Plates
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.9157
_exptl_absorpt_correction_T_max  0.9868

_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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8857
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         22.50
_reflns_number_total             3116
_reflns_number_gt                2455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+114.7879P] 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         3116
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1986
_refine_ls_R_factor_gt           0.1650
_refine_ls_wR_factor_ref         0.3815
_refine_ls_wR_factor_gt          0.3653
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_restrained_S_all      1.261
_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 0.16564(8) -0.0030(7) 0.22289(15) 0.0440(10) Uani 1 d . . .
O1 O 0.1501(2) -0.2388(16) 0.2078(4) 0.055(2) Uani 1 d . . .
O2 O 0.1852(2) 0.0698(18) 0.2904(4) 0.064(3) Uani 1 d . . .
O3 O 0.0600(3) 0.6883(19) 0.0134(5) 0.076(3) Uani 1 d . . .
O4 O 0.0333(3) 0.4090(19) -0.0640(4) 0.072(3) Uani 1 d . . .
N1 N 0.1351(2) 0.1971(18) 0.1878(4) 0.036(2) Uani 1 d . . .
H1D H 0.1350 0.3210 0.2109 0.043 Uiso 1 calc R . .
C1 C 0.2556(5) 0.089(5) 0.0873(12) 0.143(9) Uani 1 d . . .
H1A H 0.2405 0.1223 0.0413 0.215 Uiso 1 calc R . .
H1B H 0.2677 -0.0617 0.0912 0.215 Uiso 1 calc R . .
H1C H 0.2721 0.2196 0.1059 0.215 Uiso 1 calc R . .
C2 C 0.2345(3) 0.068(3) 0.1240(8) 0.062(4) Uani 1 d . . .
C3 C 0.2123(4) -0.129(3) 0.1097(8) 0.084(5) Uani 1 d . . .
H3 H 0.2110 -0.2457 0.0789 0.101 Uiso 1 calc R . .
C4 C 0.1915(4) -0.155(3) 0.1417(6) 0.058(4) Uani 1 d . . .
H4 H 0.1769 -0.2890 0.1328 0.070 Uiso 1 calc R . .
C5 C 0.1929(3) 0.020(2) 0.1860(6) 0.043(3) Uani 1 d . . .
C6 C 0.2144(3) 0.211(3) 0.1982(6) 0.059(4) Uani 1 d . . .
H6 H 0.2155 0.3304 0.2282 0.071 Uiso 1 calc R . .
C7 C 0.2348(4) 0.234(3) 0.1672(8) 0.066(4) Uani 1 d . . .
H7 H 0.2493 0.3694 0.1767 0.079 Uiso 1 calc R . .
C8 C 0.1080(2) 0.180(2) 0.1199(5) 0.027(3) Uani 1 d . . .
H8 H 0.1018 0.0072 0.1105 0.033 Uiso 1 calc R . .
C9 C 0.1197(3) 0.267(2) 0.0716(5) 0.041(3) Uani 1 d . . .
H9 H 0.1299 0.4207 0.0792 0.049 Uiso 1 calc R . .
C10 C 0.1169(3) 0.148(2) 0.0194(5) 0.036(3) Uani 1 d . . .
H10 H 0.1059 -0.0031 0.0110 0.043 Uiso 1 calc R . .
C11 C 0.1291(3) 0.228(3) -0.0266(6) 0.051(4) Uani 1 d . . .
C12 C 0.1471(5) 0.435(4) -0.0210(9) 0.117(8) Uani 1 d . . .
H12 H 0.1522 0.5367 0.0151 0.140 Uiso 1 calc R . .
C13 C 0.1583(7) 0.504(5) -0.0666(12) 0.158(12) Uani 1 d . . .
H13 H 0.1709 0.6470 -0.0606 0.190 Uiso 1 calc R . .
C14 C 0.1507(4) 0.364(5) -0.1181(8) 0.097(7) Uani 1 d . . .
H14 H 0.1595 0.4006 -0.1472 0.116 Uiso 1 calc R . .
C15 C 0.1311(6) 0.174(5) -0.1287(10) 0.126(9) Uani 1 d . . .
H15 H 0.1249 0.0806 -0.1666 0.151 Uiso 1 calc R . .
C16 C 0.1196(4) 0.111(3) -0.0849(7) 0.085(6) Uani 1 d . . .
H16 H 0.1043 -0.0205 -0.0956 0.103 Uiso 1 calc R . .
C17 C 0.0755(3) 0.317(2) 0.1135(6) 0.041(3) Uani 1 d . . .
H17 H 0.0818 0.4902 0.1229 0.049 Uiso 1 calc R . .
C18 C 0.0457(3) 0.303(2) 0.0437(5) 0.049(3) Uani 1 d . . .
H18A H 0.0240 0.3235 0.0453 0.058 Uiso 1 calc R . .
H18B H 0.0455 0.1412 0.0260 0.058 Uiso 1 calc R . .
C19 C 0.0477(3) 0.492(3) -0.0028(7) 0.053(4) Uani 1 d . . .
C20 C 0.0340(4) 0.585(3) -0.1122(7) 0.087(6) Uani 1 d . . .
H20A H 0.0510 0.7092 -0.0891 0.131 Uiso 1 calc R . .
H20B H 0.0116 0.6593 -0.1363 0.131 Uiso 1 calc R . .
H20C H 0.0399 0.5015 -0.1425 0.131 Uiso 1 calc R . .
C21 C 0.0649(3) 0.229(2) 0.1640(5) 0.034(3) Uani 1 d . . .
C22 C 0.0457(3) 0.020(3) 0.1557(7) 0.056(4) Uani 1 d . . .
H22 H 0.0384 -0.0720 0.1172 0.067 Uiso 1 calc R . .
C23 C 0.0368(4) -0.057(3) 0.2043(9) 0.070(5) Uani 1 d . . .
H23 H 0.0249 -0.2028 0.1995 0.084 Uiso 1 calc R . .
C24 C 0.0460(4) 0.086(3) 0.2589(7) 0.066(5) Uani 1 d . . .
H24 H 0.0388 0.0419 0.2899 0.079 Uiso 1 calc R . .
C25 C 0.0652(4) 0.289(3) 0.2690(7) 0.069(4) Uani 1 d . . .
H25 H 0.0723 0.3809 0.3074 0.083 Uiso 1 calc R . .
C26 C 0.0739(3) 0.355(3) 0.2204(7) 0.060(4) Uani 1 d . . .
H26 H 0.0868 0.4976 0.2270 0.072 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 0.0447(18) 0.054(2) 0.0337(17) 0.0116(17) 0.0186(14) 0.0087(18)
O1 0.060(5) 0.044(6) 0.052(5) 0.010(4) 0.019(4) -0.010(5)
O2 0.057(6) 0.077(7) 0.050(6) 0.015(5) 0.019(5) 0.006(5)
O3 0.130(9) 0.036(6) 0.077(7) 0.010(5) 0.060(7) -0.004(7)
O4 0.080(7) 0.086(8) 0.031(5) 0.009(5) 0.011(5) -0.022(6)
N1 0.030(5) 0.051(7) 0.025(5) -0.020(5) 0.010(4) -0.008(5)
C1 0.129(17) 0.18(2) 0.19(2) -0.03(2) 0.132(18) -0.006(17)
C2 0.027(7) 0.089(13) 0.080(11) 0.007(9) 0.032(7) 0.005(8)
C3 0.077(11) 0.099(14) 0.106(13) -0.048(11) 0.068(11) -0.021(11)
C4 0.070(9) 0.061(10) 0.053(8) -0.020(8) 0.037(7) -0.022(8)
C5 0.022(6) 0.049(8) 0.048(7) -0.002(7) 0.008(5) -0.009(6)
C6 0.037(7) 0.090(12) 0.058(9) -0.019(8) 0.028(7) -0.007(8)
C7 0.053(9) 0.071(11) 0.078(11) 0.012(9) 0.033(8) -0.008(8)
C8 0.034(6) 0.023(6) 0.025(6) -0.004(5) 0.014(5) -0.006(5)
C9 0.035(6) 0.058(9) 0.043(7) -0.009(7) 0.030(6) -0.017(6)
C10 0.044(7) 0.046(8) 0.028(6) -0.005(6) 0.025(5) 0.005(6)
C11 0.043(7) 0.080(11) 0.039(8) 0.002(7) 0.027(6) -0.007(8)
C12 0.133(17) 0.17(2) 0.105(15) -0.052(15) 0.100(14) -0.061(17)
C13 0.21(3) 0.20(3) 0.14(2) -0.07(2) 0.14(2) -0.11(2)
C14 0.066(11) 0.19(2) 0.059(11) 0.002(13) 0.048(9) -0.007(13)
C15 0.15(2) 0.16(2) 0.104(16) -0.055(15) 0.093(15) -0.081(18)
C16 0.111(13) 0.107(14) 0.064(10) -0.013(10) 0.063(10) -0.046(12)
C17 0.043(7) 0.037(8) 0.051(8) 0.004(6) 0.030(6) 0.006(6)
C18 0.051(8) 0.057(9) 0.034(7) 0.018(6) 0.017(6) -0.005(7)
C19 0.050(8) 0.043(10) 0.074(10) 0.012(8) 0.034(8) 0.013(8)
C20 0.082(11) 0.138(17) 0.048(9) 0.047(10) 0.036(8) -0.001(11)
C21 0.036(6) 0.048(8) 0.025(6) 0.001(6) 0.019(5) 0.014(6)
C22 0.066(9) 0.057(9) 0.064(9) -0.013(8) 0.046(8) -0.022(8)
C23 0.079(11) 0.034(9) 0.115(14) 0.027(9) 0.061(10) -0.005(8)
C24 0.062(9) 0.105(14) 0.051(9) 0.016(9) 0.043(8) 0.010(10)
C25 0.091(11) 0.085(12) 0.063(10) 0.000(9) 0.062(9) -0.013(10)
C26 0.046(8) 0.075(11) 0.076(10) 0.005(9) 0.044(8) 0.003(8)

_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 O1 1.423(9) . ?
S1 O2 1.426(9) . ?
S1 N1 1.616(10) . ?
S1 C5 1.752(12) . ?
O3 C19 1.179(16) . ?
O4 C19 1.315(16) . ?
O4 C20 1.474(15) . ?
N1 C8 1.447(12) . ?
N1 H1D 0.8600 . ?
C1 C2 1.51(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.33(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.412(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.343(18) . ?
C6 C7 1.381(18) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.493(14) . ?
C8 C17 1.549(14) . ?
C8 H8 0.9800 . ?
C9 C10 1.312(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.448(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.35(2) . ?
C11 C16 1.356(19) . ?
C12 C13 1.39(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.31(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.29(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C21 1.507(15) . ?
C17 C18 1.515(15) . ?
C17 H17 0.9800 . ?
C18 C19 1.515(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.348(17) . ?
C21 C22 1.379(17) . ?
C22 C23 1.398(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.36(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.34(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(18) . ?
C25 H25 0.9300 . ?
C26 H26 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 S1 O2 119.4(6) . . ?
O1 S1 N1 107.8(5) . . ?
O2 S1 N1 106.5(5) . . ?
O1 S1 C5 107.6(6) . . ?
O2 S1 C5 107.6(5) . . ?
N1 S1 C5 107.4(5) . . ?
C19 O4 C20 113.6(12) . . ?
C8 N1 S1 123.9(7) . . ?
C8 N1 H1D 118.1 . . ?
S1 N1 H1D 118.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.9(13) . . ?
C7 C2 C1 124.1(16) . . ?
C3 C2 C1 117.9(16) . . ?
C2 C3 C4 120.1(14) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.8(13) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 118.7(12) . . ?
C6 C5 S1 121.3(10) . . ?
C4 C5 S1 119.9(10) . . ?
C5 C6 C7 121.3(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 122.2(15) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
N1 C8 C9 112.4(8) . . ?
N1 C8 C17 108.8(8) . . ?
C9 C8 C17 112.9(9) . . ?
N1 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C17 C8 H8 107.5 . . ?
C10 C9 C8 126.5(12) . . ?
C10 C9 H9 116.7 . . ?
C8 C9 H9 116.7 . . ?
C9 C10 C11 126.9(12) . . ?
C9 C10 H10 116.6 . . ?
C11 C10 H10 116.6 . . ?
C12 C11 C16 112.8(13) . . ?
C12 C11 C10 125.3(13) . . ?
C16 C11 C10 121.5(13) . . ?
C11 C12 C13 123.2(18) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 119(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 120.3(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.5(19) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 123.6(16) . . ?
C11 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C21 C17 C18 111.8(9) . . ?
C21 C17 C8 111.4(9) . . ?
C18 C17 C8 111.6(10) . . ?
C21 C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
C8 C17 H17 107.2 . . ?
C17 C18 C19 113.5(11) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O3 C19 O4 124.7(14) . . ?
O3 C19 C18 124.7(14) . . ?
O4 C19 C18 110.6(13) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 116.3(11) . . ?
C26 C21 C17 120.6(12) . . ?
C22 C21 C17 123.1(11) . . ?
C21 C22 C23 121.1(13) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.8(13) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 121.6(13) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 117.7(15) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C21 C26 C25 124.4(15) . . ?
C21 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?

_diffrn_measured_fraction_theta_max 0.440
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.440
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.099
#===END
data_386vvtm(Compound8a)
_database_code_depnum_ccdc_archive 'CCDC 737838'
#TrackingRef 'vvt.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 N O6 S'
_chemical_formula_weight         493.56

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   P21/n

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

_cell_length_a                   18.498(11)
_cell_length_b                   6.806(4)
_cell_length_c                   20.715(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.307(11)
_cell_angle_gamma                90.00
_cell_volume                     2476(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2279
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.03

_exptl_crystal_description       PLATES
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_process_details   'BRUKER SADABS'

_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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9340
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         22.50
_reflns_number_total             3239
_reflns_number_gt                2867
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+6.1514P] 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         3239
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1725
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_restrained_S_all      1.279
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62254(8) 0.0739(2) 0.13780(8) 0.0456(4) Uani 1 d . . .
O1 O 0.6718(3) -0.2892(7) 0.2270(2) 0.0687(13) Uani 1 d . . .
O2 O 0.1863(2) 0.5024(7) 0.1600(2) 0.0742(14) Uani 1 d . . .
O3 O 0.5920(3) 0.4436(8) 0.5598(3) 0.0853(16) Uani 1 d . . .
O4 O 0.6128(2) 0.2795(6) 0.1274(2) 0.0610(12) Uani 1 d . . .
O5 O 0.6790(2) -0.0273(7) 0.1180(2) 0.0651(13) Uani 1 d . . .
O6 O 0.3238(2) -0.3033(7) 0.0205(2) 0.0641(12) Uani 1 d . . .
N1 N 0.6433(2) 0.0423(6) 0.2220(2) 0.0418(12) Uani 1 d . . .
C1 C 0.6270(3) 0.1960(8) 0.2673(3) 0.0415(14) Uani 1 d . . .
H1 H 0.6484 0.3222 0.2594 0.050 Uiso 1 calc R . .
C2 C 0.6743(3) 0.1128(8) 0.3393(3) 0.0442(15) Uani 1 d . . .
H2 H 0.7275 0.1523 0.3481 0.053 Uiso 1 calc R . .
C3 C 0.6698(4) -0.1098(9) 0.3281(3) 0.0548(17) Uani 1 d . . .
H3A H 0.7150 -0.1737 0.3575 0.066 Uiso 1 calc R . .
H3B H 0.6255 -0.1636 0.3373 0.066 Uiso 1 calc R . .
C4 C 0.6638(3) -0.1378(9) 0.2548(3) 0.0474(16) Uani 1 d . . .
C5 C 0.5433(3) 0.2168(8) 0.2551(3) 0.0394(14) Uani 1 d . . .
H5 H 0.5167 0.1076 0.2624 0.047 Uiso 1 calc R . .
C6 C 0.5050(3) 0.3805(9) 0.2348(3) 0.0491(16) Uani 1 d . . .
H6 H 0.5336 0.4896 0.2310 0.059 Uiso 1 calc R . .
C7 C 0.4221(3) 0.4122(8) 0.2172(3) 0.0442(15) Uani 1 d . . .
C8 C 0.3928(3) 0.5992(9) 0.2057(3) 0.0550(17) Uani 1 d . . .
H8 H 0.4262 0.7045 0.2108 0.066 Uiso 1 calc R . .
C9 C 0.3149(4) 0.6368(9) 0.1867(3) 0.0603(18) Uani 1 d . . .
H9 H 0.2971 0.7654 0.1800 0.072 Uiso 1 calc R . .
C10 C 0.2642(3) 0.4835(10) 0.1780(3) 0.0545(17) Uani 1 d . . .
C11 C 0.2921(3) 0.2942(10) 0.1884(3) 0.0607(18) Uani 1 d . . .
H11 H 0.2586 0.1889 0.1821 0.073 Uiso 1 calc R . .
C12 C 0.3697(3) 0.2603(10) 0.2082(3) 0.0594(18) Uani 1 d . . .
H12 H 0.3874 0.1317 0.2158 0.071 Uiso 1 calc R . .
C13 C 0.1548(4) 0.6849(12) 0.1308(4) 0.088(3) Uani 1 d . . .
H13A H 0.1704 0.7868 0.1644 0.132 Uiso 1 calc R . .
H13B H 0.1003 0.6760 0.1153 0.132 Uiso 1 calc R . .
H13C H 0.1725 0.7151 0.0931 0.132 Uiso 1 calc R . .
C14 C 0.6477(3) 0.1953(9) 0.3965(3) 0.0407(14) Uani 1 d . . .
C15 C 0.6729(3) 0.3770(9) 0.4231(3) 0.0560(18) Uani 1 d . . .
H15 H 0.7036 0.4489 0.4038 0.067 Uiso 1 calc R . .
C16 C 0.6547(4) 0.4573(10) 0.4772(4) 0.074(2) Uani 1 d . . .
H16 H 0.6733 0.5806 0.4936 0.088 Uiso 1 calc R . .
C17 C 0.6088(3) 0.3546(9) 0.5072(3) 0.0533(17) Uani 1 d . . .
C18 C 0.5821(4) 0.1736(10) 0.4813(3) 0.0617(19) Uani 1 d . . .
H18 H 0.5505 0.1024 0.4998 0.074 Uiso 1 calc R . .
C19 C 0.6024(3) 0.0964(10) 0.4269(3) 0.0607(18) Uani 1 d . . .
H19 H 0.5845 -0.0276 0.4106 0.073 Uiso 1 calc R . .
C20 C 0.5442(4) 0.3459(12) 0.5916(4) 0.085(2) Uani 1 d . . .
H20A H 0.4963 0.3156 0.5582 0.128 Uiso 1 calc R . .
H20B H 0.5359 0.4296 0.6259 0.128 Uiso 1 calc R . .
H20C H 0.5683 0.2265 0.6123 0.128 Uiso 1 calc R . .
C21 C 0.5347(3) -0.0415(8) 0.1017(3) 0.0417(14) Uani 1 d . . .
C22 C 0.5318(3) -0.2418(9) 0.0875(3) 0.0497(16) Uani 1 d . . .
H22 H 0.5766 -0.3139 0.0968 0.060 Uiso 1 calc R . .
C23 C 0.4618(3) -0.3340(9) 0.0594(3) 0.0487(16) Uani 1 d . . .
H23 H 0.4598 -0.4676 0.0495 0.058 Uiso 1 calc R . .
C24 C 0.3954(3) -0.2269(9) 0.0464(3) 0.0474(16) Uani 1 d . . .
C25 C 0.3980(3) -0.0283(9) 0.0590(3) 0.0528(17) Uani 1 d . . .
H25 H 0.3531 0.0437 0.0487 0.063 Uiso 1 calc R . .
C26 C 0.4669(3) 0.0643(9) 0.0869(3) 0.0520(16) Uani 1 d . . .
H26 H 0.4682 0.1984 0.0959 0.062 Uiso 1 calc R . .
C27 C 0.3162(4) -0.5097(11) 0.0122(4) 0.081(2) Uani 1 d . . .
H27A H 0.3387 -0.5517 -0.0214 0.122 Uiso 1 calc R . .
H27B H 0.2632 -0.5442 -0.0024 0.122 Uiso 1 calc R . .
H27C H 0.3415 -0.5732 0.0547 0.122 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 0.0413(9) 0.0540(10) 0.0432(9) -0.0010(8) 0.0155(7) -0.0035(8)
O1 0.081(3) 0.058(3) 0.061(3) -0.010(3) 0.014(2) 0.016(3)
O2 0.052(3) 0.077(3) 0.088(4) 0.019(3) 0.014(2) 0.022(3)
O3 0.099(4) 0.087(4) 0.093(4) -0.037(3) 0.063(3) -0.037(3)
O4 0.078(3) 0.051(3) 0.051(3) 0.003(2) 0.015(2) -0.013(2)
O5 0.048(2) 0.093(4) 0.061(3) -0.010(3) 0.028(2) 0.001(2)
O6 0.054(3) 0.063(3) 0.062(3) -0.003(2) -0.001(2) -0.011(2)
N1 0.042(3) 0.035(3) 0.044(3) 0.003(2) 0.009(2) -0.002(2)
C1 0.039(3) 0.033(3) 0.051(4) -0.004(3) 0.012(3) -0.007(3)
C2 0.032(3) 0.050(4) 0.046(4) 0.002(3) 0.005(3) -0.003(3)
C3 0.054(4) 0.052(4) 0.053(4) 0.004(3) 0.009(3) 0.008(3)
C4 0.041(3) 0.047(4) 0.045(4) -0.008(3) 0.000(3) 0.005(3)
C5 0.039(3) 0.035(3) 0.046(4) 0.005(3) 0.016(3) -0.001(3)
C6 0.052(4) 0.046(4) 0.052(4) 0.005(3) 0.018(3) 0.000(3)
C7 0.056(4) 0.036(4) 0.043(4) 0.010(3) 0.019(3) 0.012(3)
C8 0.054(4) 0.046(4) 0.064(4) 0.009(3) 0.018(3) 0.002(3)
C9 0.061(4) 0.040(4) 0.072(5) 0.013(3) 0.010(4) 0.023(4)
C10 0.050(4) 0.059(5) 0.055(4) 0.011(3) 0.018(3) 0.015(4)
C11 0.041(4) 0.054(4) 0.087(5) 0.010(4) 0.020(3) 0.005(3)
C12 0.054(4) 0.047(4) 0.079(5) 0.017(4) 0.023(4) 0.012(3)
C13 0.075(5) 0.098(6) 0.078(6) 0.022(5) 0.006(4) 0.035(5)
C14 0.032(3) 0.047(4) 0.039(3) 0.005(3) 0.004(3) -0.003(3)
C15 0.051(4) 0.046(4) 0.082(5) 0.001(4) 0.036(4) -0.006(3)
C16 0.086(5) 0.050(4) 0.107(6) -0.025(4) 0.063(5) -0.029(4)
C17 0.048(4) 0.055(4) 0.058(4) -0.010(3) 0.019(3) -0.018(3)
C18 0.058(4) 0.073(5) 0.064(5) -0.002(4) 0.033(4) -0.026(4)
C19 0.061(4) 0.062(4) 0.061(4) -0.016(4) 0.022(4) -0.032(4)
C20 0.090(5) 0.096(6) 0.092(6) -0.008(5) 0.060(5) -0.009(5)
C21 0.048(4) 0.042(4) 0.033(3) 0.000(3) 0.011(3) 0.004(3)
C22 0.043(4) 0.054(4) 0.048(4) -0.003(3) 0.010(3) 0.010(3)
C23 0.057(4) 0.038(4) 0.047(4) -0.006(3) 0.010(3) 0.000(3)
C24 0.055(4) 0.043(4) 0.039(4) -0.001(3) 0.008(3) -0.008(3)
C25 0.037(4) 0.047(4) 0.062(4) 0.002(3) -0.002(3) 0.007(3)
C26 0.060(4) 0.037(3) 0.052(4) -0.001(3) 0.006(3) 0.011(3)
C27 0.071(5) 0.081(6) 0.074(5) -0.015(4) -0.002(4) -0.026(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
S1 O5 1.414(4) . ?
S1 O4 1.419(4) . ?
S1 N1 1.678(5) . ?
S1 C21 1.747(6) . ?
O1 C4 1.212(7) . ?
O2 C10 1.376(7) . ?
O2 C13 1.424(8) . ?
O3 C17 1.364(7) . ?
O3 C20 1.423(7) . ?
O6 C24 1.366(7) . ?
O6 C27 1.417(8) . ?
N1 C4 1.395(7) . ?
N1 C1 1.497(7) . ?
C1 C5 1.496(7) . ?
C1 C2 1.578(7) . ?
C1 H1 0.9800 . ?
C2 C14 1.527(8) . ?
C2 C3 1.531(8) . ?
C2 H2 0.9800 . ?
C3 C4 1.499(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.317(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.476(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(8) . ?
C7 C12 1.389(8) . ?
C8 C9 1.393(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(8) . ?
C11 C12 1.382(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.372(8) . ?
C14 C15 1.374(8) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(8) . ?
C18 C19 1.396(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.392(8) . ?
C21 C26 1.395(7) . ?
C22 C23 1.391(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(8) . ?
C25 C26 1.375(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
O5 S1 O4 120.5(3) . . ?
O5 S1 N1 106.9(2) . . ?
O4 S1 N1 105.1(2) . . ?
O5 S1 C21 109.2(3) . . ?
O4 S1 C21 108.7(3) . . ?
N1 S1 C21 105.4(2) . . ?
C10 O2 C13 116.8(5) . . ?
C17 O3 C20 119.5(5) . . ?
C24 O6 C27 118.2(5) . . ?
C4 N1 C1 112.7(5) . . ?
C4 N1 S1 123.9(4) . . ?
C1 N1 S1 122.4(4) . . ?
C5 C1 N1 111.2(4) . . ?
C5 C1 C2 115.5(5) . . ?
N1 C1 C2 100.4(4) . . ?
C5 C1 H1 109.8 . . ?
N1 C1 H1 109.8 . . ?
C2 C1 H1 109.8 . . ?
C14 C2 C3 117.7(5) . . ?
C14 C2 C1 112.6(4) . . ?
C3 C2 C1 103.0(4) . . ?
C14 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C4 C3 C2 105.2(5) . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
O1 C4 N1 124.8(6) . . ?
O1 C4 C3 127.5(6) . . ?
N1 C4 C3 107.7(5) . . ?
C6 C5 C1 124.0(5) . . ?
C6 C5 H5 118.0 . . ?
C1 C5 H5 118.0 . . ?
C5 C6 C7 128.0(6) . . ?
C5 C6 H6 116.0 . . ?
C7 C6 H6 116.0 . . ?
C8 C7 C12 116.4(5) . . ?
C8 C7 C6 120.0(6) . . ?
C12 C7 C6 123.5(5) . . ?
C7 C8 C9 122.4(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
O2 C10 C9 125.3(6) . . ?
O2 C10 C11 116.0(6) . . ?
C9 C10 C11 118.7(6) . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 122.1(6) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 115.9(6) . . ?
C19 C14 C2 124.6(5) . . ?
C15 C14 C2 119.4(5) . . ?
C14 C15 C16 122.9(6) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
O3 C17 C18 124.5(6) . . ?
O3 C17 C16 117.3(6) . . ?
C18 C17 C16 118.2(6) . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 122.9(6) . . ?
C14 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.1(5) . . ?
C22 C21 S1 120.0(4) . . ?
C26 C21 S1 120.9(4) . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O6 C24 C25 114.9(6) . . ?
O6 C24 C23 124.7(5) . . ?
C25 C24 C23 120.4(6) . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.907
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.907
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.054