# Supplementary Material (ESI) for Organic and Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         177

loop_
_publ_author_name
'Dilip Dhavale'
'Vinod D. Chaudhari'
'K.S. Ajish Kumar'
'J. PrakashaReddy'
'Sushma G. Sabharwal'
'Tarun Sharma'

_publ_contact_author_name        'Dr Dilip Dhavale'
_publ_contact_author_address     
;
Chemistry
University of Pune
Ganeshkhind Road
Pune
Maharashtra
411007
INDIA
;

_publ_contact_author_email       DDD@CHEM.UNIPUNE.ERNET.IN

_publ_requested_journal          'Organic & Biomolecular Chemistry'

_publ_section_title              
;
Aziridine Carboxylate from D-Glucose: Synthesis of
Polyhydroxylated Piperidine, Pyrrolidine Alkaloids and Study of their
Glycosidase Inhibition
;

data_test
_database_code_depnum_ccdc_archive 'CCDC 276962'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
idoazeridine
;
_chemical_name_common            idoazeridine
_chemical_melting_point          96-98
_chemical_formula_moiety         'C26 H31 N1 O6'
_chemical_formula_sum            'C26 H31 N O6'
_chemical_formula_weight         453.52

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'

_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                   9.934(4)
_cell_length_b                   5.408(2)
_cell_length_c                   22.042(1)
_cell_angle_alpha                90
_cell_angle_beta                 96.59(1)
_cell_angle_gamma                90
_cell_volume                     1176.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'APEX, CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5045
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         23.28
_reflns_number_total             3235
_reflns_number_gt                2480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SAINTPLUS
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXTL (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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0894P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_number_reflns         3235
_refine_ls_number_parameters     298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.1649(3) 0.0607(6) 0.85234(14) 0.0311(8) Uani 1 1 d . . .
O2 O -0.1010(4) -0.2289(7) 0.65092(17) 0.0494(11) Uani 1 1 d . . .
O3 O -0.0605(3) -0.6371(6) 0.65376(16) 0.0355(9) Uani 1 1 d . . .
O4 O 0.1338(3) -0.3183(6) 0.96249(15) 0.0302(8) Uani 1 1 d . . .
O5 O 0.2889(3) -0.0268(6) 0.94529(14) 0.0320(8) Uani 1 1 d . . .
O6 O -0.1171(3) -0.0588(6) 0.85064(14) 0.0320(8) Uani 1 1 d . . .
N1 N 0.1872(4) -0.2293(7) 0.72787(18) 0.0321(10) Uani 1 1 d . . .
C1 C 0.1659(4) 0.0641(9) 0.9157(2) 0.0280(11) Uani 1 1 d . . .
H1A H 0.1466 0.2301 0.9303 0.034 Uiso 1 1 calc R . .
C2 C 0.0556(5) -0.1244(9) 0.9307(2) 0.0295(12) Uani 1 1 d . . .
H2A H -0.0115 -0.0519 0.9548 0.035 Uiso 1 1 calc R . .
C3 C -0.0051(4) -0.2152(9) 0.8690(2) 0.0273(11) Uani 1 1 d . . .
H3A H -0.0323 -0.3891 0.8703 0.033 Uiso 1 1 calc R . .
C4 C 0.1110(4) -0.1782(9) 0.8305(2) 0.0277(11) Uani 1 1 d . . .
H4A H 0.1797 -0.3061 0.8409 0.033 Uiso 1 1 calc R . .
C5 C 0.0796(4) -0.1648(9) 0.7638(2) 0.0294(11) Uani 1 1 d . . .
H5A H 0.0209 -0.0279 0.7481 0.035 Uiso 1 1 calc R . .
C6 C 0.0683(4) -0.3975(9) 0.7265(2) 0.0306(12) Uani 1 1 d . . .
H6A H 0.0835 -0.5523 0.7494 0.037 Uiso 1 1 calc R . .
C7 C -0.0392(5) -0.4040(10) 0.6736(2) 0.0336(13) Uani 1 1 d . . .
C8 C -0.1639(5) -0.6697(10) 0.6026(2) 0.0432(14) Uani 1 1 d . . .
H8A H -0.2408 -0.5653 0.6084 0.052 Uiso 1 1 calc R . .
H8B H -0.1946 -0.8401 0.6017 0.052 Uiso 1 1 calc R . .
C9 C -0.1164(7) -0.6092(15) 0.5436(3) 0.074(2) Uani 1 1 d . . .
H9A H -0.1891 -0.6325 0.5114 0.112 Uiso 1 1 calc R . .
H9B H -0.0422 -0.7156 0.5369 0.112 Uiso 1 1 calc R . .
H9C H -0.0870 -0.4401 0.5439 0.112 Uiso 1 1 calc R . .
C10 C 0.2582(4) -0.2134(9) 0.9881(2) 0.0305(12) Uani 1 1 d . . .
C11 C 0.3670(4) -0.4116(10) 0.9906(3) 0.0387(13) Uani 1 1 d . . .
H11A H 0.3704 -0.4788 0.9505 0.058 Uiso 1 1 calc R . .
H11B H 0.3460 -0.5409 1.0179 0.058 Uiso 1 1 calc R . .
H11C H 0.4532 -0.3404 1.0051 0.058 Uiso 1 1 calc R . .
C12 C 0.2462(5) -0.1005(10) 1.0492(2) 0.0363(13) Uani 1 1 d . . .
H12A H 0.1762 0.0227 1.0453 0.054 Uiso 1 1 calc R . .
H12B H 0.3309 -0.0253 1.0646 0.054 Uiso 1 1 calc R . .
H12C H 0.2239 -0.2267 1.0770 0.054 Uiso 1 1 calc R . .
C13 C -0.2265(4) -0.1769(10) 0.8117(2) 0.0362(13) Uani 1 1 d . . .
H13A H -0.2654 -0.3100 0.8335 0.043 Uiso 1 1 calc R . .
H13B H -0.1930 -0.2450 0.7756 0.043 Uiso 1 1 calc R . .
C14 C -0.3303(4) 0.0178(9) 0.7942(2) 0.0319(13) Uani 1 1 d . . .
C15 C -0.4457(4) 0.0375(10) 0.8217(2) 0.0363(13) Uani 1 1 d . . .
H15A H -0.4625 -0.0761 0.8516 0.044 Uiso 1 1 calc R . .
C16 C -0.5393(6) 0.2266(12) 0.8057(3) 0.0498(17) Uani 1 1 d . . .
H16A H -0.6176 0.2377 0.8250 0.060 Uiso 1 1 calc R . .
C17 C -0.5163(5) 0.3943(10) 0.7620(3) 0.0413(14) Uani 1 1 d . . .
H17A H -0.5785 0.5201 0.7514 0.050 Uiso 1 1 calc R . .
C18 C -0.4013(6) 0.3763(10) 0.7337(3) 0.0447(14) Uani 1 1 d . . .
H18A H -0.3851 0.4904 0.7038 0.054 Uiso 1 1 calc R . .
C19 C -0.3093(5) 0.1903(10) 0.7492(2) 0.0374(13) Uani 1 1 d . . .
H19A H -0.2318 0.1793 0.7293 0.045 Uiso 1 1 calc R . .
C20 C 0.2051(5) -0.0770(10) 0.6733(2) 0.0363(13) Uani 1 1 d . . .
H20A H 0.2414 0.0834 0.6862 0.044 Uiso 1 1 calc R . .
H20B H 0.1177 -0.0512 0.6496 0.044 Uiso 1 1 calc R . .
C21 C 0.2988(4) -0.2003(9) 0.6344(2) 0.0284(11) Uani 1 1 d . . .
C22 C 0.4266(5) -0.1135(10) 0.6303(2) 0.0404(14) Uani 1 1 d . . .
H22A H 0.4560 0.0242 0.6534 0.048 Uiso 1 1 calc R . .
C23 C 0.5138(5) -0.2193(11) 0.5938(3) 0.0428(14) Uani 1 1 d . . .
H23A H 0.5992 -0.1519 0.5915 0.051 Uiso 1 1 calc R . .
C24 C 0.4716(5) -0.4318(11) 0.5601(2) 0.0433(14) Uani 1 1 d . . .
H24A H 0.5290 -0.5071 0.5351 0.052 Uiso 1 1 calc R . .
C25 C 0.3470(5) -0.5252(10) 0.5642(2) 0.0394(13) Uani 1 1 d . . .
H25A H 0.3193 -0.6655 0.5418 0.047 Uiso 1 1 calc R . .
C26 C 0.2606(5) -0.4189(10) 0.6005(2) 0.0403(14) Uani 1 1 d . . .
H26A H 0.1762 -0.4897 0.6031 0.048 Uiso 1 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
O1 0.0451(19) 0.0148(17) 0.033(2) -0.0041(16) 0.0046(15) -0.0071(16)
O2 0.069(3) 0.020(2) 0.056(3) -0.003(2) -0.012(2) 0.012(2)
O3 0.0433(19) 0.015(2) 0.047(2) -0.0005(16) -0.0017(17) 0.0029(15)
O4 0.0264(17) 0.0160(17) 0.047(2) 0.0027(16) -0.0007(15) -0.0006(14)
O5 0.0318(18) 0.0191(19) 0.045(2) 0.0037(17) 0.0035(15) -0.0024(16)
O6 0.0319(18) 0.0188(19) 0.043(2) -0.0059(16) -0.0039(15) 0.0020(15)
N1 0.037(2) 0.025(2) 0.035(2) -0.001(2) 0.0061(19) 0.007(2)
C1 0.031(3) 0.015(3) 0.037(3) -0.007(2) 0.003(2) -0.002(2)
C2 0.029(2) 0.021(3) 0.038(3) 0.001(2) 0.004(2) 0.012(2)
C3 0.027(2) 0.016(3) 0.038(3) 0.000(2) 0.001(2) 0.007(2)
C4 0.036(3) 0.011(3) 0.036(3) -0.004(2) 0.001(2) -0.001(2)
C5 0.033(3) 0.015(3) 0.040(3) -0.004(2) 0.004(2) 0.003(2)
C6 0.042(3) 0.017(3) 0.032(3) -0.002(2) 0.000(2) 0.009(2)
C7 0.046(3) 0.018(3) 0.037(3) -0.004(3) 0.006(3) 0.003(3)
C8 0.058(3) 0.020(3) 0.048(4) -0.009(3) -0.008(3) 0.001(3)
C9 0.082(5) 0.095(6) 0.044(4) -0.029(4) -0.002(3) -0.015(4)
C10 0.023(2) 0.022(3) 0.046(3) 0.010(3) 0.001(2) -0.007(2)
C11 0.027(3) 0.027(3) 0.061(3) 0.001(3) -0.002(2) 0.002(2)
C12 0.038(3) 0.030(3) 0.040(3) -0.001(3) 0.001(2) -0.001(2)
C13 0.033(3) 0.024(3) 0.050(3) 0.000(3) -0.002(2) -0.002(2)
C14 0.026(3) 0.027(3) 0.040(3) -0.001(2) -0.006(2) -0.008(2)
C15 0.030(3) 0.028(3) 0.051(3) 0.005(3) 0.005(2) -0.004(3)
C16 0.038(3) 0.052(4) 0.059(4) -0.013(3) 0.008(3) 0.005(3)
C17 0.032(3) 0.024(3) 0.064(4) -0.003(3) -0.008(3) 0.005(2)
C18 0.058(4) 0.024(3) 0.049(4) 0.003(3) -0.010(3) 0.000(3)
C19 0.042(3) 0.025(3) 0.044(3) 0.001(3) 0.001(3) -0.003(3)
C20 0.045(3) 0.023(3) 0.040(3) 0.004(3) 0.004(2) 0.003(2)
C21 0.028(3) 0.020(3) 0.036(3) 0.002(2) 0.002(2) 0.006(2)
C22 0.058(4) 0.023(3) 0.039(3) 0.000(2) 0.002(3) -0.002(3)
C23 0.040(3) 0.039(4) 0.051(4) 0.005(3) 0.013(3) 0.001(3)
C24 0.049(3) 0.039(3) 0.042(3) -0.002(3) 0.006(3) 0.016(3)
C25 0.051(3) 0.021(3) 0.047(3) -0.003(3) 0.007(3) 0.006(3)
C26 0.046(3) 0.027(3) 0.049(3) 0.003(3) 0.008(3) 0.001(3)

_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 1.396(5) . ?
O1 C4 1.458(6) . ?
O2 C7 1.206(6) . ?
O3 C7 1.343(6) . ?
O3 C8 1.446(6) . ?
O4 C10 1.417(5) . ?
O4 C2 1.438(6) . ?
O5 C1 1.406(5) . ?
O5 C10 1.438(6) . ?
O6 C3 1.419(5) . ?
O6 C13 1.453(5) . ?
N1 C5 1.443(6) . ?
N1 C20 1.485(6) . ?
N1 C6 1.488(6) . ?
C1 C2 1.560(7) . ?
C1 H1A 0.9800 . ?
C2 C3 1.506(6) . ?
C2 H2A 0.9800 . ?
C3 C4 1.522(6) . ?
C3 H3A 0.9800 . ?
C4 C5 1.471(6) . ?
C4 H4A 0.9800 . ?
C5 C6 1.500(7) . ?
C5 H5A 0.9800 . ?
C6 C7 1.489(7) . ?
C6 H6A 0.9800 . ?
C8 C9 1.471(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.496(7) . ?
C10 C11 1.518(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.494(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.361(6) . ?
C14 C19 1.395(7) . ?
C15 C16 1.400(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.361(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.367(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.375(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.493(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.367(7) . ?
C21 C26 1.427(7) . ?
C22 C23 1.372(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.407(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.349(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.366(7) . ?
C25 H25A 0.9300 . ?
C26 H26A 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
C1 O1 C4 107.5(3) . . ?
C7 O3 C8 116.1(4) . . ?
C10 O4 C2 107.4(3) . . ?
C1 O5 C10 108.1(3) . . ?
C3 O6 C13 114.5(4) . . ?
C5 N1 C20 118.4(4) . . ?
C5 N1 C6 61.5(3) . . ?
C20 N1 C6 119.4(4) . . ?
O1 C1 O5 111.5(4) . . ?
O1 C1 C2 106.2(4) . . ?
O5 C1 C2 105.5(4) . . ?
O1 C1 H1A 111.1 . . ?
O5 C1 H1A 111.1 . . ?
C2 C1 H1A 111.1 . . ?
O4 C2 C3 109.9(4) . . ?
O4 C2 C1 103.1(3) . . ?
C3 C2 C1 103.9(4) . . ?
O4 C2 H2A 113.1 . . ?
C3 C2 H2A 113.1 . . ?
C1 C2 H2A 113.1 . . ?
O6 C3 C2 106.5(4) . . ?
O6 C3 C4 112.5(4) . . ?
C2 C3 C4 102.1(4) . . ?
O6 C3 H3A 111.8 . . ?
C2 C3 H3A 111.8 . . ?
C4 C3 H3A 111.8 . . ?
O1 C4 C5 108.3(4) . . ?
O1 C4 C3 101.9(4) . . ?
C5 C4 C3 118.5(4) . . ?
O1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N1 C5 C4 116.8(4) . . ?
N1 C5 C6 60.7(3) . . ?
C4 C5 C6 120.1(4) . . ?
N1 C5 H5A 116.0 . . ?
C4 C5 H5A 116.0 . . ?
C6 C5 H5A 116.0 . . ?
N1 C6 C7 121.8(4) . . ?
N1 C6 C5 57.8(3) . . ?
C7 C6 C5 116.8(4) . . ?
N1 C6 H6A 115.9 . . ?
C7 C6 H6A 115.9 . . ?
C5 C6 H6A 115.9 . . ?
O2 C7 O3 123.3(5) . . ?
O2 C7 C6 126.3(5) . . ?
O3 C7 C6 110.4(4) . . ?
O3 C8 C9 113.0(5) . . ?
O3 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
O3 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O5 105.1(4) . . ?
O4 C10 C12 111.4(4) . . ?
O5 C10 C12 110.4(4) . . ?
O4 C10 C11 108.5(4) . . ?
O5 C10 C11 108.5(4) . . ?
C12 C10 C11 112.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 C14 106.9(4) . . ?
O6 C13 H13A 110.3 . . ?
C14 C13 H13A 110.3 . . ?
O6 C13 H13B 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C15 C14 C19 117.9(5) . . ?
C15 C14 C13 122.1(5) . . ?
C19 C14 C13 120.0(4) . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C14 121.1(5) . . ?
C18 C19 H19A 119.5 . . ?
C14 C19 H19A 119.5 . . ?
N1 C20 C21 111.0(4) . . ?
N1 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N1 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C26 116.3(5) . . ?
C22 C21 C20 122.0(5) . . ?
C26 C21 C20 121.7(4) . . ?
C21 C22 C23 123.3(5) . . ?
C21 C22 H22A 118.3 . . ?
C23 C22 H22A 118.3 . . ?
C22 C23 C24 118.8(5) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 121.7(5) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C25 C26 C21 120.6(5) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        23.28
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.072