data_publication_text

_publ_requested_journal          J.Am.Chem.Soc.
_publ_contact_author_name        'Professor Shahriar Mobashery'
_publ_contact_author_address     
;University of Notre Dame
Department of Chemistry and Biochemistry
251 Nieuwland Science Hall
Notre Dame, IN 46556-5670
USA
;
_publ_contact_author_email       mobashery@nd.edu
_publ_contact_author_phone       1(574)6312933
_publ_contact_author_fax         1(574)6316652
loop_
_publ_author_name
_publ_author_address
'Hesek, Dusan'
;University of Notre Dame
Department of Chemistry and Biochemistry
251 Nieuwland Science Hall
Notre Dame, IN 46556-5670
USA
;
'Lee, Mijoon'
;University of Notre Dame
Department of Chemistry and Biochemistry
251 Nieuwland Science Hall
Notre Dame, IN 46556-5670
USA
;
'Zhang, Welie'
;University of Notre Dame
Department of Chemistry and Biochemistry
251 Nieuwland Science Hall
Notre Dame, IN 46556-5670
USA
;
'Noll, Bruce C.'
;University of Notre Dame
Department of Chemistry and Biochemistry
251 Nieuwland Science Hall
Notre Dame, IN 46556-5670
USA
;
' Mobashery, Shahriar'
;University of Notre Dame
Department of Chemistry and Biochemistry
251 Nieuwland Science Hall
Notre Dame, IN 46556-5670
USA
;

data_compound_5
# local ID: data_dh35_2_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            4-O-benzyl-D-(-)-glucal
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H16 O4, 0.28(C7 H8)'
_chemical_formula_sum            'C15 H18 O4'
_chemical_formula_weight         262.29
_chemical_absolute_configuration syn

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 0.0000 '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 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_int_tables_number      19

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

_cell_length_a                   4.5700(1)
_cell_length_b                   13.9439(3)
_cell_length_c                   21.6237(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1377.94(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7439       
_cell_measurement_theta_min      3.7718
_cell_measurement_theta_max      68.6161

_exptl_crystal_description       blade
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   muilti-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2008) SADABS. Univeristy of G\"ottingen, Germany.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens KFFCU2K-90'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            16233
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         69.23
_reflns_number_total             1492
_reflns_number_gt                1435
_reflns_threshold_expression     >2sigma(I)

_publ_section_references
;
Bruker-Nonius AXS. (2007). APEX2 and SAINT. Bruker-Nonius AXS, 
Madison, Wisconsin, USA.

CCDC. (2005). enCIFer. The Cambridge Crystallographic Data Centre, 
Cambridge, UK.

Sheldrick, G. M. (2007). SADABS. University of G\"ottingen, Germany.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2007; Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFer (CCDC, 2005)'

_refine_special_details          
;
Disorder is present in the position of O4. Two sites were modeled, with 
site occupancy for the first at 0.79(3). One hydrogen is shared between 
these atoms.

A channel exists in the structure parallel to the a axis. Disordered solvent 
is present in this channel. The solvent was modeled as toluene.

Hydrogen bonding between O4 and O2 creates an infinte sheet parallel to (001).
 
 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^)+(0.1155P)^2^+0.7816P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_number_reflns         1492
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_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
O1 O 0.4812(6) 0.35388(17) 0.31016(13) 0.0534(7) Uani 1 1 d . . .
O2 O 0.2246(7) 0.63566(16) 0.30941(13) 0.0480(6) Uani 1 1 d . . .
H2O H 0.071(14) 0.661(4) 0.305(2) 0.072 Uiso 1 1 d . . .
O3 O 0.0486(5) 0.50713(13) 0.20580(9) 0.0338(5) Uani 1 1 d . . .
O4 O 0.2786(12) 0.2204(2) 0.2241(7) 0.046(2) Uani 0.79(3) 1 d P A 1
H4O H 0.4238 0.1895 0.2141 0.069 Uiso 1 1 calc R A 1
O4' O 0.265(4) 0.2248(9) 0.188(2) 0.046(8) Uani 0.21(3) 1 d P A 2
C1 C 0.4874(9) 0.4126(3) 0.36113(17) 0.0525(9) Uani 1 1 d . . .
H1 H 0.630(11) 0.381(3) 0.3969(18) 0.063 Uiso 1 1 d . . .
C2 C 0.3458(9) 0.4940(3) 0.36544(17) 0.0509(9) Uani 1 1 d . . .
H2 H 0.369(11) 0.535(3) 0.4078(19) 0.061 Uiso 1 1 d . . .
C3 C 0.1711(8) 0.5351(2) 0.31321(17) 0.0399(8) Uani 1 1 d . . .
H3 H -0.040(11) 0.530(3) 0.3182(18) 0.048 Uiso 1 1 d . . .
C4 C 0.2551(7) 0.48540(19) 0.25317(14) 0.0345(7) Uani 1 1 d . . .
H4 H 0.462(11) 0.504(3) 0.2413(16) 0.041 Uiso 1 1 d . . .
C5 C 0.2576(8) 0.3770(2) 0.26458(17) 0.0423(8) Uani 1 1 d . A .
H5 H 0.072(11) 0.354(3) 0.2787(17) 0.051 Uiso 1 1 d . . .
C6 C 0.3223(10) 0.3210(2) 0.2082(2) 0.0535(10) Uani 1 1 d . . .
H6A H 0.190(12) 0.344(3) 0.169(2) 0.064 Uiso 1 1 d . . .
H6B H 0.521(12) 0.335(3) 0.1874(19) 0.064 Uiso 1 1 d . . .
C7 C 0.1663(8) 0.5700(2) 0.15921(16) 0.0417(8) Uani 1 1 d . . .
H7A H 0.343(11) 0.529(3) 0.1399(17) 0.050 Uiso 1 1 d . . .
H7B H 0.209(11) 0.632(3) 0.1815(17) 0.050 Uiso 1 1 d . . .
C8 C -0.0514(7) 0.5815(2) 0.10818(13) 0.0357(7) Uani 1 1 d . . .
C9 C -0.1181(9) 0.5052(2) 0.06911(18) 0.0487(9) Uani 1 1 d . . .
H9 H -0.021(12) 0.440(3) 0.0804(18) 0.058 Uiso 1 1 d . . .
C10 C -0.3122(11) 0.5172(3) 0.02068(17) 0.0525(10) Uani 1 1 d . . .
H10 H -0.338(13) 0.470(3) -0.0080(19) 0.063 Uiso 1 1 d . . .
C11 C -0.4441(9) 0.6051(3) 0.01070(14) 0.0444(8) Uani 1 1 d . . .
H11 H -0.574(11) 0.617(3) -0.0216(18) 0.053 Uiso 1 1 d . . .
C12 C -0.3772(9) 0.6808(2) 0.04899(14) 0.0400(8) Uani 1 1 d . . .
H12 H -0.468(11) 0.738(3) 0.0438(17) 0.048 Uiso 1 1 d . . .
C13 C -0.1844(8) 0.6692(2) 0.09743(13) 0.0361(7) Uani 1 1 d . . .
H13 H -0.126(9) 0.723(3) 0.1247(15) 0.043 Uiso 1 1 d . . .
C1S C 0.264(4) 0.7285(8) 0.4676(6) 0.085(4) Uani 0.50 1 d P . .
C2S C 0.242(5) 0.7547(9) 0.5177(9) 0.122(7) Uani 0.50 1 d P . .
C3S C 0.556(7) 0.7247(10) 0.4466(8) 0.135(8) Uani 0.50 1 d P . .
C4S C 0.521(9) 0.7699(7) 0.5571(5) 0.178(14) Uani 0.50 1 d P . .

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
O1 0.0287(14) 0.0439(12) 0.0877(17) 0.0327(13) 0.0012(13) 0.0026(11)
O2 0.0394(15) 0.0335(12) 0.0712(15) -0.0015(10) 0.0018(13) -0.0080(11)
O3 0.0232(11) 0.0287(9) 0.0495(11) 0.0088(8) 0.0033(9) -0.0032(9)
O4 0.039(2) 0.0239(14) 0.075(6) 0.0010(17) 0.005(3) 0.0017(13)
O4' 0.042(7) 0.025(5) 0.07(2) -0.003(6) -0.014(8) 0.006(5)
C1 0.039(2) 0.059(2) 0.060(2) 0.0236(18) 0.0008(17) -0.0101(19)
C2 0.039(2) 0.059(2) 0.0546(19) 0.0161(17) 0.0026(16) -0.0123(19)
C3 0.0290(19) 0.0347(14) 0.0561(18) 0.0091(13) 0.0041(14) -0.0069(14)
C4 0.0224(17) 0.0251(14) 0.0560(17) 0.0108(11) 0.0039(14) -0.0019(11)
C5 0.0248(19) 0.0285(14) 0.074(2) 0.0148(14) 0.0060(16) 0.0004(12)
C6 0.040(2) 0.0292(15) 0.091(3) -0.0018(16) 0.008(2) 0.0028(16)
C7 0.0307(19) 0.0410(16) 0.0535(18) 0.0127(14) -0.0001(15) -0.0076(15)
C8 0.0285(17) 0.0385(14) 0.0402(14) 0.0028(12) 0.0079(13) -0.0051(14)
C9 0.043(2) 0.0355(16) 0.068(2) -0.0070(15) 0.0056(17) 0.0049(17)
C10 0.057(3) 0.0511(19) 0.0496(18) -0.0188(15) 0.0045(17) -0.005(2)
C11 0.044(2) 0.0538(18) 0.0354(14) 0.0023(13) 0.0037(15) -0.0059(18)
C12 0.041(2) 0.0390(16) 0.0406(15) 0.0065(12) 0.0035(14) -0.0012(15)
C13 0.0359(18) 0.0349(14) 0.0376(13) -0.0020(11) 0.0073(13) -0.0060(14)
C1S 0.129(12) 0.055(6) 0.071(7) 0.023(6) -0.008(8) 0.001(7)
C2S 0.156(17) 0.063(6) 0.146(15) -0.045(8) 0.051(14) -0.017(9)
C3S 0.23(3) 0.063(7) 0.108(11) 0.016(7) 0.063(16) -0.012(12)
C4S 0.46(4) 0.030(4) 0.048(5) 0.013(4) -0.024(14) -0.062(13)

_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
O1 C1 1.373(5) . ?
O1 C5 1.456(4) . ?
O2 C3 1.426(4) . ?
O2 H2O 0.79(6) . ?
O3 C4 1.425(4) . ?
O3 C7 1.440(4) . ?
O4 C6 1.458(6) . ?
O4 H4O 0.8200 . ?
O4' C6 1.437(15) . ?
C1 C2 1.309(6) . ?
C1 H1 1.10(5) . ?
C2 C3 1.497(5) . ?
C2 H2 1.08(4) . ?
C3 C4 1.521(5) . ?
C3 H3 0.97(5) . ?
C4 C5 1.531(4) . ?
C4 H4 1.01(5) . ?
C5 C6 1.477(5) . ?
C5 H5 0.96(5) . ?
C6 H6A 1.08(5) . ?
C6 H6B 1.03(5) . ?
C7 C8 1.494(5) . ?
C7 H7A 1.07(5) . ?
C7 H7B 1.01(4) . ?
C8 C13 1.386(4) . ?
C8 C9 1.391(5) . ?
C9 C10 1.383(6) . ?
C9 H9 1.04(4) . ?
C10 C11 1.383(6) . ?
C10 H10 0.92(5) . ?
C11 C12 1.376(5) . ?
C11 H11 0.93(4) . ?
C12 C13 1.378(5) . ?
C12 H12 0.91(4) . ?
C13 H13 0.99(4) . ?
C1S C4S 1.24(4) 4_466 ?
C1S C2S 1.147(18) . ?
C1S C3S 1.41(3) . ?
C2S C3S 1.18(3) 4_466 ?
C2S C4S 1.55(4) . ?
C2S C4S 1.94(3) 4_466 ?
C3S C2S 1.18(3) 4_566 ?
C4S C1S 1.24(4) 4_566 ?
C4S C2S 1.94(3) 4_566 ?

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
C1 O1 C5 115.2(3) . . ?
C3 O2 H2O 107(4) . . ?
C4 O3 C7 112.6(2) . . ?
C6 O4 H4O 109.5 . . ?
C2 C1 O1 124.3(3) . . ?
C2 C1 H1 126(2) . . ?
O1 C1 H1 110(2) . . ?
C1 C2 C3 122.8(4) . . ?
C1 C2 H2 118(2) . . ?
C3 C2 H2 119(2) . . ?
O2 C3 C2 109.2(3) . . ?
O2 C3 C4 110.8(3) . . ?
C2 C3 C4 109.6(3) . . ?
O2 C3 H3 104(2) . . ?
C2 C3 H3 115(2) . . ?
C4 C3 H3 108(2) . . ?
O3 C4 C3 110.5(3) . . ?
O3 C4 C5 109.3(3) . . ?
C3 C4 C5 108.3(3) . . ?
O3 C4 H4 113(2) . . ?
C3 C4 H4 110(2) . . ?
C5 C4 H4 106(2) . . ?
O1 C5 C6 107.5(3) . . ?
O1 C5 C4 109.4(3) . . ?
C6 C5 C4 113.0(3) . . ?
O1 C5 H5 109(2) . . ?
C6 C5 H5 105(2) . . ?
C4 C5 H5 112(3) . . ?
O4' C6 O4 31.7(15) . . ?
O4' C6 C5 135(2) . . ?
O4 C6 C5 106.7(6) . . ?
O4' C6 H6A 86(3) . . ?
O4 C6 H6A 113(3) . . ?
C5 C6 H6A 112(2) . . ?
O4' C6 H6B 102(3) . . ?
O4 C6 H6B 114(3) . . ?
C5 C6 H6B 116(3) . . ?
H6A C6 H6B 96(3) . . ?
O3 C7 C8 109.4(3) . . ?
O3 C7 H7A 103(2) . . ?
C8 C7 H7A 106(2) . . ?
O3 C7 H7B 105(2) . . ?
C8 C7 H7B 113(2) . . ?
H7A C7 H7B 120(3) . . ?
C13 C8 C9 118.4(3) . . ?
C13 C8 C7 120.7(3) . . ?
C9 C8 C7 120.8(3) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 124(2) . . ?
C8 C9 H9 115(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119(3) . . ?
C9 C10 H10 121(3) . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 117(3) . . ?
C10 C11 H11 124(3) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 120(3) . . ?
C13 C12 H12 119(2) . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 122(2) . . ?
C8 C13 H13 117(2) . . ?
C4S C1S C2S 109(2) 4_466 . ?
C4S C1S C3S 135.5(16) 4_466 . ?
C2S C1S C3S 114(2) . . ?
C3S C2S C1S 139(3) 4_466 . ?
C3S C2S C4S 101.4(18) 4_466 . ?
C1S C2S C4S 119(2) . . ?
C3S C2S C4S 102(2) 4_466 4_466 ?
C1S C2S C4S 37.1(15) . 4_466 ?
C4S C2S C4S 156(2) . 4_466 ?
C2S C3S C1S 117.3(18) 4_566 . ?
C1S C4S C2S 120.4(12) 4_566 . ?
C1S C4S C2S 34.1(9) 4_566 4_566 ?
C2S C4S C2S 86.9(6) . 4_566 ?

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 O1 C1 C2 -12.2(5) . . . . ?
O1 C1 C2 C3 -3.3(6) . . . . ?
C1 C2 C3 O2 -137.5(4) . . . . ?
C1 C2 C3 C4 -15.9(5) . . . . ?
C7 O3 C4 C3 108.9(3) . . . . ?
C7 O3 C4 C5 -132.1(3) . . . . ?
O2 C3 C4 O3 -72.6(4) . . . . ?
C2 C3 C4 O3 166.8(2) . . . . ?
O2 C3 C4 C5 167.7(3) . . . . ?
C2 C3 C4 C5 47.1(4) . . . . ?
C1 O1 C5 C6 168.3(3) . . . . ?
C1 O1 C5 C4 45.2(4) . . . . ?
O3 C4 C5 O1 176.5(2) . . . . ?
C3 C4 C5 O1 -63.1(4) . . . . ?
O3 C4 C5 C6 56.7(4) . . . . ?
C3 C4 C5 C6 177.1(3) . . . . ?
O1 C5 C6 O4' 82.9(14) . . . . ?
C4 C5 C6 O4' -156.3(14) . . . . ?
O1 C5 C6 O4 66.6(5) . . . . ?
C4 C5 C6 O4 -172.5(4) . . . . ?
C4 O3 C7 C8 174.3(2) . . . . ?
O3 C7 C8 C13 113.3(3) . . . . ?
O3 C7 C8 C9 -68.8(4) . . . . ?
C13 C8 C9 C10 0.1(5) . . . . ?
C7 C8 C9 C10 -177.8(3) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C9 C8 C13 C12 -0.3(5) . . . . ?
C7 C8 C13 C12 177.6(3) . . . . ?
C4S C1S C2S C3S 8(3) 4_466 . . 4_466 ?
C3S C1S C2S C3S 173.9(17) . . . 4_466 ?
C4S C1S C2S C4S -173.6(11) 4_466 . . . ?
C3S C1S C2S C4S -7.3(18) . . . . ?
C3S C1S C2S C4S 166.3(19) . . . 4_466 ?
C4S C1S C3S C2S 163.7(18) 4_466 . . 4_566 ?
C2S C1S C3S C2S 2(2) . . . 4_566 ?
C3S C2S C4S C1S -167.3(16) 4_466 . . 4_566 ?
C1S C2S C4S C1S 13(2) . . . 4_566 ?
C4S C2S C4S C1S 4(3) 4_466 . . 4_566 ?
C3S C2S C4S C2S -173.7(16) 4_466 . . 4_566 ?
C1S C2S C4S C2S 7.1(10) . . . 4_566 ?
C4S C2S C4S C2S -2.5(18) 4_466 . . 4_566 ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        69.23
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.060
_chemical_compound_source        synthesized