# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2009



data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

_publ_contact_author_name        'Carl Lovely'
_publ_contact_author_email       LOVELY@UTA.EDU

_publ_section_title              
;
Studies Toward the Total Synthesis of the Oroidin Dimers
;
loop_
_publ_author_name
'Carl Lovely'
'H.V. Rasika Dias'
'Sabuj Mukherjee'
'Rasapalli Sivappa'

# Attachment 'dias425s.cif'

data_dias425s
_database_code_depnum_ccdc_archive 'CCDC 732270'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 N4 O3'
_chemical_formula_weight         440.49

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)/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                   11.5704(8)
_cell_length_b                   14.5997(10)
_cell_length_c                   12.5793(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.664(1)
_cell_angle_gamma                90.00
_cell_volume                     2114.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5300
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.26

_exptl_crystal_description       blocks
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9726
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15861
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4144
_reflns_number_gt                3598
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0543P)^2^+0.7257P] 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         4144
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.65581(10) 0.84168(8) 0.61807(9) 0.0232(3) Uani 1 1 d . . .
N2 N 0.63567(9) 0.98995(7) 0.56587(8) 0.0212(2) Uani 1 1 d . . .
N3 N 0.69219(10) 0.85494(8) 0.26607(9) 0.0228(2) Uani 1 1 d . . .
N4 N 0.86774(10) 0.87753(8) 0.35091(9) 0.0251(3) Uani 1 1 d . . .
O1 O 0.85490(9) 0.82805(7) 0.65946(8) 0.0294(2) Uani 1 1 d . . .
O2 O 0.68182(8) 1.12551(7) 0.33791(7) 0.0273(2) Uani 1 1 d . . .
O3 O 0.67319(8) 1.19661(6) 0.49210(7) 0.0254(2) Uani 1 1 d . . .
C1 C 0.58454(12) 0.91375(9) 0.57970(10) 0.0226(3) Uani 1 1 d . . .
H1 H 0.5029 0.9068 0.5647 0.027 Uiso 1 1 calc R . .
C2 C 0.76887(12) 0.87240(9) 0.62982(10) 0.0226(3) Uani 1 1 d . . .
C3 C 0.76038(11) 0.97214(9) 0.59321(10) 0.0209(3) Uani 1 1 d . . .
C4 C 0.82720(11) 0.98763(9) 0.49387(10) 0.0210(3) Uani 1 1 d . . .
H4 H 0.9090 0.9682 0.5156 0.025 Uiso 1 1 calc R . .
C5 C 0.83022(11) 1.09376(9) 0.48666(10) 0.0221(3) Uani 1 1 d . . .
H5 H 0.9011 1.1143 0.4539 0.026 Uiso 1 1 calc R . .
C6 C 0.72271(11) 1.13686(9) 0.42917(11) 0.0221(3) Uani 1 1 d . . .
C7 C 0.73406(12) 1.20030(10) 0.59828(11) 0.0267(3) Uani 1 1 d . . .
H7A H 0.6803 1.1857 0.6525 0.032 Uiso 1 1 calc R . .
H7B H 0.7661 1.2624 0.6130 0.032 Uiso 1 1 calc R . .
C8 C 0.83291(12) 1.12936(9) 0.60261(11) 0.0233(3) Uani 1 1 d . . .
H8 H 0.9092 1.1591 0.6253 0.028 Uiso 1 1 calc R . .
C9 C 0.81551(12) 1.04365(9) 0.67181(11) 0.0241(3) Uani 1 1 d . . .
H9A H 0.8908 1.0215 0.7066 0.029 Uiso 1 1 calc R . .
H9B H 0.7636 1.0576 0.7277 0.029 Uiso 1 1 calc R . .
C10 C 0.61845(13) 0.74762(9) 0.63587(11) 0.0280(3) Uani 1 1 d . . .
H10A H 0.5444 0.7491 0.6691 0.034 Uiso 1 1 calc R . .
H10B H 0.6772 0.7172 0.6866 0.034 Uiso 1 1 calc R . .
C11 C 0.60174(12) 0.69163(9) 0.53420(11) 0.0235(3) Uani 1 1 d . . .
C12 C 0.50067(13) 0.64195(10) 0.50833(13) 0.0306(3) Uani 1 1 d . . .
H12 H 0.4405 0.6433 0.5546 0.037 Uiso 1 1 calc R . .
C13 C 0.48684(13) 0.59021(11) 0.41514(13) 0.0361(4) Uani 1 1 d . . .
H13 H 0.4169 0.5571 0.3975 0.043 Uiso 1 1 calc R . .
C14 C 0.57408(13) 0.58679(10) 0.34829(12) 0.0320(3) Uani 1 1 d . . .
H14 H 0.5646 0.5511 0.2849 0.038 Uiso 1 1 calc R . .
C15 C 0.67542(13) 0.63549(10) 0.37391(12) 0.0285(3) Uani 1 1 d . . .
H15 H 0.7360 0.6327 0.3283 0.034 Uiso 1 1 calc R . .
C16 C 0.68913(12) 0.68837(10) 0.46565(12) 0.0279(3) Uani 1 1 d . . .
H16 H 0.7585 0.7226 0.4819 0.033 Uiso 1 1 calc R . .
C17 C 0.78768(11) 0.93179(9) 0.39708(10) 0.0211(3) Uani 1 1 d . . .
C18 C 0.80675(12) 0.83341(10) 0.27307(11) 0.0261(3) Uani 1 1 d . . .
H18 H 0.8394 0.7912 0.2269 0.031 Uiso 1 1 calc R . .
C19 C 0.67939(11) 0.91811(9) 0.34473(10) 0.0224(3) Uani 1 1 d . . .
H19 H 0.6092 0.9468 0.3600 0.027 Uiso 1 1 calc R . .
C20 C 0.60019(12) 0.81743(10) 0.19061(11) 0.0266(3) Uani 1 1 d . . .
H20A H 0.5244 0.8288 0.2186 0.032 Uiso 1 1 calc R . .
H20B H 0.6107 0.7503 0.1864 0.032 Uiso 1 1 calc R . .
C21 C 0.59657(11) 0.85707(9) 0.07908(11) 0.0232(3) Uani 1 1 d . . .
C22 C 0.52055(12) 0.81815(9) -0.00140(11) 0.0256(3) Uani 1 1 d . . .
H22 H 0.4756 0.7662 0.0138 0.031 Uiso 1 1 calc R . .
C23 C 0.51024(13) 0.85502(10) -0.10359(12) 0.0297(3) Uani 1 1 d . . .
H23 H 0.4577 0.8285 -0.1578 0.036 Uiso 1 1 calc R . .
C24 C 0.57620(14) 0.93039(10) -0.12697(12) 0.0322(3) Uani 1 1 d . . .
H24 H 0.5687 0.9557 -0.1969 0.039 Uiso 1 1 calc R . .
C25 C 0.65306(13) 0.96851(10) -0.04773(12) 0.0306(3) Uani 1 1 d . . .
H25 H 0.6990 1.0198 -0.0636 0.037 Uiso 1 1 calc R . .
C26 C 0.66327(13) 0.93210(10) 0.05487(11) 0.0279(3) Uani 1 1 d . . .
H26 H 0.7161 0.9586 0.1088 0.034 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
N1 0.0275(6) 0.0207(6) 0.0218(6) -0.0004(4) 0.0038(4) -0.0018(4)
N2 0.0211(6) 0.0231(6) 0.0196(6) -0.0009(4) 0.0023(4) 0.0008(4)
N3 0.0249(6) 0.0237(6) 0.0198(6) -0.0008(4) 0.0018(4) -0.0007(4)
N4 0.0241(6) 0.0257(6) 0.0258(6) -0.0013(5) 0.0046(5) 0.0016(5)
O1 0.0316(5) 0.0263(5) 0.0284(5) 0.0012(4) -0.0061(4) 0.0055(4)
O2 0.0313(5) 0.0281(5) 0.0218(5) 0.0048(4) -0.0003(4) -0.0018(4)
O3 0.0255(5) 0.0236(5) 0.0265(5) -0.0005(4) -0.0007(4) 0.0021(4)
C1 0.0231(7) 0.0244(7) 0.0209(6) -0.0020(5) 0.0045(5) -0.0002(5)
C2 0.0283(7) 0.0231(7) 0.0162(6) -0.0024(5) 0.0007(5) 0.0008(5)
C3 0.0206(6) 0.0213(7) 0.0204(6) -0.0013(5) -0.0008(5) 0.0011(5)
C4 0.0179(6) 0.0221(7) 0.0229(7) -0.0005(5) 0.0008(5) 0.0002(5)
C5 0.0198(6) 0.0220(7) 0.0243(7) 0.0002(5) 0.0022(5) -0.0025(5)
C6 0.0226(6) 0.0189(6) 0.0251(7) 0.0033(5) 0.0034(5) -0.0042(5)
C7 0.0274(7) 0.0271(7) 0.0248(7) -0.0027(5) -0.0009(6) 0.0015(6)
C8 0.0215(6) 0.0219(7) 0.0259(7) -0.0011(5) -0.0009(5) -0.0021(5)
C9 0.0256(7) 0.0239(7) 0.0219(7) -0.0015(5) -0.0019(5) -0.0009(5)
C10 0.0379(8) 0.0218(7) 0.0249(7) 0.0023(5) 0.0063(6) -0.0035(6)
C11 0.0284(7) 0.0168(6) 0.0253(7) 0.0037(5) 0.0023(5) 0.0020(5)
C12 0.0279(7) 0.0251(7) 0.0398(8) -0.0019(6) 0.0091(6) 0.0004(6)
C13 0.0273(8) 0.0326(8) 0.0475(10) -0.0093(7) -0.0008(7) -0.0034(6)
C14 0.0375(8) 0.0280(8) 0.0295(8) -0.0047(6) -0.0020(6) 0.0018(6)
C15 0.0340(8) 0.0256(7) 0.0268(7) 0.0011(6) 0.0072(6) 0.0013(6)
C16 0.0277(7) 0.0258(7) 0.0303(7) -0.0003(6) 0.0039(6) -0.0034(6)
C17 0.0221(6) 0.0214(6) 0.0199(6) 0.0008(5) 0.0026(5) 0.0006(5)
C18 0.0271(7) 0.0267(7) 0.0251(7) -0.0029(5) 0.0056(5) 0.0022(6)
C19 0.0233(7) 0.0228(7) 0.0212(7) -0.0013(5) 0.0023(5) 0.0007(5)
C20 0.0287(7) 0.0275(7) 0.0233(7) -0.0029(5) 0.0008(5) -0.0054(6)
C21 0.0239(7) 0.0230(7) 0.0227(7) -0.0032(5) 0.0023(5) 0.0045(5)
C22 0.0238(7) 0.0240(7) 0.0286(7) -0.0030(5) 0.0007(5) 0.0038(5)
C23 0.0303(8) 0.0322(8) 0.0254(7) -0.0059(6) -0.0039(6) 0.0072(6)
C24 0.0414(9) 0.0328(8) 0.0225(7) 0.0021(6) 0.0034(6) 0.0112(6)
C25 0.0371(8) 0.0261(7) 0.0291(8) 0.0017(6) 0.0060(6) 0.0004(6)
C26 0.0316(7) 0.0276(7) 0.0244(7) -0.0038(5) 0.0019(6) -0.0020(6)

_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
N1 C2 1.3770(17) . ?
N1 C1 1.3934(17) . ?
N1 C10 1.4635(17) . ?
N2 C1 1.2799(17) . ?
N2 C3 1.4731(16) . ?
N3 C18 1.3566(18) . ?
N3 C19 1.3714(17) . ?
N3 C20 1.4610(17) . ?
N4 C18 1.3172(18) . ?
N4 C17 1.3889(17) . ?
O1 C2 1.2148(16) . ?
O2 C6 1.2092(16) . ?
O3 C6 1.3437(16) . ?
O3 C7 1.4482(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.5276(18) . ?
C3 C9 1.5329(18) . ?
C3 C4 1.5495(18) . ?
C4 C17 1.4987(18) . ?
C4 C5 1.5528(18) . ?
C4 H4 1.0000 . ?
C5 C6 1.5128(18) . ?
C5 C8 1.5458(18) . ?
C5 H5 1.0000 . ?
C7 C8 1.5400(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.5487(19) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5140(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.387(2) . ?
C11 C16 1.393(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.3714(18) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.5144(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.391(2) . ?
C21 C22 1.3948(19) . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
C2 N1 C1 108.34(11) . . ?
C2 N1 C10 125.52(12) . . ?
C1 N1 C10 126.01(12) . . ?
C1 N2 C3 105.67(11) . . ?
C18 N3 C19 106.46(11) . . ?
C18 N3 C20 126.87(11) . . ?
C19 N3 C20 126.67(11) . . ?
C18 N4 C17 105.03(11) . . ?
C6 O3 C7 111.75(10) . . ?
N2 C1 N1 115.96(12) . . ?
N2 C1 H1 122.0 . . ?
N1 C1 H1 122.0 . . ?
O1 C2 N1 126.89(13) . . ?
O1 C2 C3 128.83(12) . . ?
N1 C2 C3 104.24(11) . . ?
N2 C3 C2 105.72(10) . . ?
N2 C3 C9 111.48(10) . . ?
C2 C3 C9 116.39(10) . . ?
N2 C3 C4 109.95(10) . . ?
C2 C3 C4 111.09(11) . . ?
C9 C3 C4 102.23(10) . . ?
C17 C4 C3 116.06(11) . . ?
C17 C4 C5 120.14(11) . . ?
C3 C4 C5 102.04(10) . . ?
C17 C4 H4 105.8 . . ?
C3 C4 H4 105.8 . . ?
C5 C4 H4 105.8 . . ?
C6 C5 C8 104.49(10) . . ?
C6 C5 C4 114.88(10) . . ?
C8 C5 C4 106.19(10) . . ?
C6 C5 H5 110.3 . . ?
C8 C5 H5 110.3 . . ?
C4 C5 H5 110.3 . . ?
O2 C6 O3 119.91(12) . . ?
O2 C6 C5 128.54(12) . . ?
O3 C6 C5 111.52(11) . . ?
O3 C7 C8 107.43(11) . . ?
O3 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O3 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C7 C8 C5 104.30(10) . . ?
C7 C8 C9 115.21(11) . . ?
C5 C8 C9 105.49(10) . . ?
C7 C8 H8 110.5 . . ?
C5 C8 H8 110.5 . . ?
C9 C8 H8 110.5 . . ?
C3 C9 C8 104.87(10) . . ?
C3 C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C3 C9 H9B 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.8 . . ?
N1 C10 C11 113.10(11) . . ?
N1 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C16 118.91(13) . . ?
C12 C11 C10 120.98(13) . . ?
C16 C11 C10 120.10(12) . . ?
C11 C12 C13 120.40(14) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.28(14) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.68(14) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.40(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.31(13) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C19 C17 N4 109.36(11) . . ?
C19 C17 C4 131.33(12) . . ?
N4 C17 C4 119.17(11) . . ?
N4 C18 N3 112.54(12) . . ?
N4 C18 H18 123.7 . . ?
N3 C18 H18 123.7 . . ?
N3 C19 C17 106.61(11) . . ?
N3 C19 H19 126.7 . . ?
C17 C19 H19 126.7 . . ?
N3 C20 C21 114.23(11) . . ?
N3 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
N3 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C26 C21 C22 119.05(13) . . ?
C26 C21 C20 122.59(12) . . ?
C22 C21 C20 118.33(12) . . ?
C23 C22 C21 120.31(13) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.35(13) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.59(14) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.27(14) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.42(13) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.042

# Attachment 'sabuj1m.cif'

data_sabuj1m
_database_code_depnum_ccdc_archive 'CCDC 734669'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H23 N5 O5 S'
_chemical_formula_weight         457.50

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   P2(1)/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                   10.6504(12)
_cell_length_b                   19.300(2)
_cell_length_c                   11.4094(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.389(2)
_cell_angle_gamma                90.00
_cell_volume                     2118.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5435
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13950
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         28.29
_reflns_number_total             5092
_reflns_number_gt                4030
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0837P)^2^+0.1677P] 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         5092
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
S1 S 0.02092(4) 0.20576(2) 0.29900(4) 0.02053(14) Uani 1 1 d . . .
O1 O 0.10131(13) -0.12717(7) 0.23534(14) 0.0296(3) Uani 1 1 d . . .
O2 O 0.08456(14) -0.03443(7) 0.34265(15) 0.0327(3) Uani 1 1 d . . .
O3 O 0.52154(13) 0.05266(7) 0.14989(14) 0.0294(3) Uani 1 1 d . . .
O4 O 0.06584(14) 0.25666(7) 0.39927(14) 0.0297(3) Uani 1 1 d . . .
O5 O -0.02642(14) 0.22420(7) 0.16599(13) 0.0291(3) Uani 1 1 d . . .
N1 N 0.36152(15) 0.10148(8) 0.45030(15) 0.0242(3) Uani 1 1 d . . .
N2 N 0.16414(14) 0.15682(7) 0.33299(14) 0.0187(3) Uani 1 1 d . . .
N3 N -0.09311(15) 0.15704(8) 0.31294(15) 0.0225(3) Uani 1 1 d . . .
N4 N 0.17959(14) -0.01030(7) 0.07522(14) 0.0197(3) Uani 1 1 d . . .
N5 N 0.29264(15) 0.06240(8) -0.00343(15) 0.0223(3) Uani 1 1 d . . .
C1 C 0.15623(19) -0.07112(10) 0.31140(18) 0.0250(4) Uani 1 1 d . . .
C2 C 0.20349(19) -0.16310(10) 0.2059(2) 0.0291(4) Uani 1 1 d . . .
H2A H 0.1731 -0.1648 0.1109 0.035 Uiso 1 1 calc R . .
H2B H 0.2154 -0.2112 0.2393 0.035 Uiso 1 1 calc R . .
C3 C 0.34106(18) -0.12310(9) 0.27149(18) 0.0228(4) Uani 1 1 d . . .
H3 H 0.4166 -0.1541 0.3312 0.027 Uiso 1 1 calc R . .
C4 C 0.38731(18) -0.08583(9) 0.17713(18) 0.0223(4) Uani 1 1 d . . .
H4A H 0.4899 -0.0850 0.2121 0.027 Uiso 1 1 calc R . .
H4B H 0.3488 -0.1092 0.0916 0.027 Uiso 1 1 calc R . .
C5 C 0.32918(16) -0.01188(9) 0.16508(17) 0.0191(4) Uani 1 1 d . . .
C6 C 0.39893(17) 0.03788(9) 0.10836(18) 0.0210(4) Uani 1 1 d . . .
C7 C 0.16848(18) 0.03157(9) -0.01537(17) 0.0203(4) Uani 1 1 d . . .
H7 H 0.0817 0.0412 -0.0863 0.024 Uiso 1 1 calc R . .
C8 C 0.35477(16) 0.00370(8) 0.30607(16) 0.0186(3) Uani 1 1 d . . .
H8 H 0.4577 0.0076 0.3574 0.022 Uiso 1 1 calc R . .
C9 C 0.31037(17) -0.06539(9) 0.34828(17) 0.0212(4) Uani 1 1 d . . .
H9 H 0.3650 -0.0729 0.4436 0.025 Uiso 1 1 calc R . .
C10 C 0.29366(17) 0.06843(9) 0.33094(17) 0.0190(3) Uani 1 1 d . . .
C11 C 0.17213(17) 0.10152(9) 0.25778(17) 0.0201(4) Uani 1 1 d . . .
H11 H 0.1062 0.0894 0.1729 0.024 Uiso 1 1 calc R . .
C12 C 0.28114(18) 0.15337(10) 0.44889(18) 0.0240(4) Uani 1 1 d . . .
H12 H 0.3012 0.1846 0.5190 0.029 Uiso 1 1 calc R . .
C13 C 0.3104(2) 0.10956(10) -0.09506(19) 0.0263(4) Uani 1 1 d . . .
H13A H 0.2852 0.0849 -0.1782 0.032 Uiso 1 1 calc R . .
H13B H 0.4097 0.1226 -0.0609 0.032 Uiso 1 1 calc R . .
C14 C 0.22443(18) 0.17477(9) -0.12101(18) 0.0222(4) Uani 1 1 d . . .
C15 C 0.1792(2) 0.20640(9) -0.24182(19) 0.0257(4) Uani 1 1 d . . .
H15 H 0.2026 0.1866 -0.3061 0.031 Uiso 1 1 calc R . .
C16 C 0.1001(2) 0.26661(10) -0.2696(2) 0.0296(4) Uani 1 1 d . . .
H16 H 0.0706 0.2880 -0.3521 0.036 Uiso 1 1 calc R . .
C17 C 0.0645(2) 0.29538(10) -0.1770(2) 0.0297(4) Uani 1 1 d . . .
H17 H 0.0104 0.3365 -0.1958 0.036 Uiso 1 1 calc R . .
C18 C 0.1082(2) 0.26387(10) -0.0566(2) 0.0291(4) Uani 1 1 d . . .
H18 H 0.0828 0.2832 0.0067 0.035 Uiso 1 1 calc R . .
C19 C 0.1885(2) 0.20436(9) -0.02817(19) 0.0254(4) Uani 1 1 d . . .
H19 H 0.2193 0.1836 0.0551 0.030 Uiso 1 1 calc R . .
C20 C -0.1605(2) 0.10372(11) 0.2135(2) 0.0325(5) Uani 1 1 d . . .
H20A H -0.1050 0.0611 0.2377 0.049 Uiso 1 1 calc R . .
H20B H -0.1676 0.1202 0.1296 0.049 Uiso 1 1 calc R . .
H20C H -0.2537 0.0942 0.2068 0.049 Uiso 1 1 calc R . .
C21 C -0.0710(2) 0.13577(13) 0.4436(2) 0.0399(5) Uani 1 1 d . . .
H21A H -0.1570 0.1158 0.4404 0.060 Uiso 1 1 calc R . .
H21B H -0.0445 0.1762 0.5011 0.060 Uiso 1 1 calc R . .
H21C H 0.0032 0.1011 0.4765 0.060 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
S1 0.0180(2) 0.0191(2) 0.0237(3) 0.00049(16) 0.00815(18) 0.00162(15)
O1 0.0208(7) 0.0281(7) 0.0350(8) 0.0047(6) 0.0073(6) -0.0029(5)
O2 0.0289(7) 0.0323(8) 0.0442(9) 0.0112(6) 0.0226(7) 0.0058(6)
O3 0.0179(6) 0.0341(8) 0.0354(8) -0.0011(6) 0.0105(6) -0.0032(5)
O4 0.0247(7) 0.0242(7) 0.0379(8) -0.0094(6) 0.0114(6) -0.0004(5)
O5 0.0280(7) 0.0308(7) 0.0276(8) 0.0094(6) 0.0109(6) 0.0064(6)
N1 0.0182(7) 0.0276(8) 0.0216(8) -0.0051(6) 0.0036(6) 0.0006(6)
N2 0.0162(7) 0.0198(7) 0.0194(7) -0.0004(6) 0.0067(6) 0.0003(5)
N3 0.0177(7) 0.0273(8) 0.0221(8) -0.0022(6) 0.0081(6) -0.0018(6)
N4 0.0150(7) 0.0208(7) 0.0184(7) -0.0020(6) 0.0024(6) 0.0002(5)
N5 0.0205(7) 0.0232(8) 0.0233(8) 0.0023(6) 0.0093(6) 0.0009(6)
C1 0.0224(9) 0.0274(9) 0.0236(9) 0.0091(7) 0.0084(7) 0.0014(7)
C2 0.0258(10) 0.0253(10) 0.0320(11) -0.0013(8) 0.0082(8) -0.0047(7)
C3 0.0190(8) 0.0206(8) 0.0230(9) 0.0012(7) 0.0036(7) 0.0016(6)
C4 0.0185(8) 0.0214(9) 0.0235(9) -0.0011(7) 0.0057(7) 0.0022(6)
C5 0.0139(8) 0.0207(8) 0.0195(9) -0.0006(7) 0.0041(7) -0.0002(6)
C6 0.0185(8) 0.0219(9) 0.0227(9) -0.0035(7) 0.0089(7) 0.0003(6)
C7 0.0174(8) 0.0215(8) 0.0199(9) -0.0029(7) 0.0061(7) 0.0003(6)
C8 0.0127(7) 0.0210(8) 0.0176(8) -0.0004(6) 0.0023(6) 0.0010(6)
C9 0.0174(8) 0.0235(9) 0.0182(9) 0.0032(7) 0.0035(7) 0.0024(6)
C10 0.0155(8) 0.0204(8) 0.0192(8) -0.0011(7) 0.0057(7) -0.0021(6)
C11 0.0174(8) 0.0220(9) 0.0191(9) -0.0023(7) 0.0060(7) -0.0007(6)
C12 0.0188(8) 0.0262(9) 0.0227(9) -0.0061(7) 0.0048(7) -0.0013(7)
C13 0.0311(10) 0.0273(10) 0.0272(10) 0.0036(8) 0.0187(8) 0.0023(7)
C14 0.0209(9) 0.0215(9) 0.0240(9) -0.0007(7) 0.0093(7) -0.0058(7)
C15 0.0280(10) 0.0282(10) 0.0234(9) -0.0009(7) 0.0134(8) -0.0056(7)
C16 0.0325(11) 0.0277(10) 0.0268(10) 0.0068(8) 0.0109(8) -0.0025(8)
C17 0.0318(10) 0.0204(9) 0.0341(11) 0.0033(8) 0.0117(9) 0.0003(7)
C18 0.0336(11) 0.0262(10) 0.0279(10) -0.0048(8) 0.0135(9) -0.0009(8)
C19 0.0294(10) 0.0247(9) 0.0213(9) 0.0003(7) 0.0101(8) -0.0018(7)
C20 0.0210(9) 0.0369(11) 0.0356(11) -0.0095(9) 0.0084(8) -0.0086(8)
C21 0.0347(11) 0.0604(15) 0.0273(11) 0.0036(10) 0.0160(9) -0.0105(10)

_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 1.4240(14) . ?
S1 O4 1.4260(14) . ?
S1 N3 1.5969(15) . ?
S1 N2 1.6917(14) . ?
O1 C1 1.353(2) . ?
O1 C2 1.446(2) . ?
O2 C1 1.202(2) . ?
O3 C6 1.217(2) . ?
N1 C12 1.313(2) . ?
N1 C10 1.393(2) . ?
N2 C12 1.376(2) . ?
N2 C11 1.395(2) . ?
N3 C21 1.464(3) . ?
N3 C20 1.471(2) . ?
N4 C7 1.277(2) . ?
N4 C5 1.480(2) . ?
N5 C6 1.376(2) . ?
N5 C7 1.402(2) . ?
N5 C13 1.458(2) . ?
C1 C9 1.514(2) . ?
C2 C3 1.537(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C9 1.536(2) . ?
C3 C4 1.541(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.538(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(2) . ?
C5 C8 1.542(2) . ?
C7 H7 0.9500 . ?
C8 C10 1.491(2) . ?
C8 C9 1.558(2) . ?
C8 H8 1.0000 . ?
C9 H9 1.0000 . ?
C10 C11 1.361(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.509(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.391(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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 121.77(9) . . ?
O5 S1 N3 108.45(8) . . ?
O4 S1 N3 109.48(8) . . ?
O5 S1 N2 104.86(8) . . ?
O4 S1 N2 103.96(8) . . ?
N3 S1 N2 107.34(8) . . ?
C1 O1 C2 111.77(14) . . ?
C12 N1 C10 105.96(14) . . ?
C12 N2 C11 106.58(14) . . ?
C12 N2 S1 127.12(12) . . ?
C11 N2 S1 124.96(12) . . ?
C21 N3 C20 113.67(17) . . ?
C21 N3 S1 117.99(13) . . ?
C20 N3 S1 118.38(13) . . ?
C7 N4 C5 105.81(14) . . ?
C6 N5 C7 108.11(14) . . ?
C6 N5 C13 124.83(15) . . ?
C7 N5 C13 126.99(15) . . ?
O2 C1 O1 120.43(17) . . ?
O2 C1 C9 128.71(18) . . ?
O1 C1 C9 110.84(15) . . ?
O1 C2 C3 107.55(15) . . ?
O1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C9 C3 C2 104.48(14) . . ?
C9 C3 C4 105.66(14) . . ?
C2 C3 C4 114.72(15) . . ?
C9 C3 H3 110.6 . . ?
C2 C3 H3 110.6 . . ?
C4 C3 H3 110.6 . . ?
C5 C4 C3 104.99(14) . . ?
C5 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
N4 C5 C6 105.65(14) . . ?
N4 C5 C4 110.71(14) . . ?
C6 C5 C4 111.92(14) . . ?
N4 C5 C8 112.03(13) . . ?
C6 C5 C8 114.93(14) . . ?
C4 C5 C8 101.73(14) . . ?
O3 C6 N5 126.81(17) . . ?
O3 C6 C5 128.45(16) . . ?
N5 C6 C5 104.72(14) . . ?
N4 C7 N5 115.69(15) . . ?
N4 C7 H7 122.2 . . ?
N5 C7 H7 122.2 . . ?
C10 C8 C5 117.75(14) . . ?
C10 C8 C9 116.30(14) . . ?
C5 C8 C9 102.37(13) . . ?
C10 C8 H8 106.5 . . ?
C5 C8 H8 106.5 . . ?
C9 C8 H8 106.5 . . ?
C1 C9 C3 105.01(14) . . ?
C1 C9 C8 114.40(14) . . ?
C3 C9 C8 106.09(14) . . ?
C1 C9 H9 110.4 . . ?
C3 C9 H9 110.4 . . ?
C8 C9 H9 110.4 . . ?
C11 C10 N1 110.06(15) . . ?
C11 C10 C8 130.87(16) . . ?
N1 C10 C8 118.94(15) . . ?
C10 C11 N2 105.94(15) . . ?
C10 C11 H11 127.0 . . ?
N2 C11 H11 127.0 . . ?
N1 C12 N2 111.45(15) . . ?
N1 C12 H12 124.3 . . ?
N2 C12 H12 124.3 . . ?
N5 C13 C14 114.03(14) . . ?
N5 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N5 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C19 118.80(17) . . ?
C15 C14 C13 118.93(16) . . ?
C19 C14 C13 122.26(16) . . ?
C16 C15 C14 120.76(18) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 119.99(18) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.67(18) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.44(18) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.34(17) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.083