# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                'Yi Pang'
_publ_contact_author_email       yp5@uakron.edu
_publ_contact_author_name        'Yi Pang'

data_bw
_database_code_depnum_ccdc_archive 'CCDC 868982'
#TrackingRef '- bw.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H9 N3 O2'
_chemical_formula_sum            'C17 H9 N3 O2'
_chemical_formula_weight         287.27

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)/c '

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

_cell_length_a                   13.750(2)
_cell_length_b                   14.840(3)
_cell_length_c                   14.326(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.653(4)
_cell_angle_gamma                90.00
_cell_volume                     2612.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3040
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      23.93

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_T_max  0.9965
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16845
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         24.00
_reflns_number_total             4071
_reflns_number_gt                2362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.1004P)^2^+1.1939P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4071
_refine_ls_number_parameters     405
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_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 -0.0765(2) 0.03128(19) 0.86713(18) 0.0254(7) Uani 1 1 d . . .
O2 O 0.2367(2) 0.0954(2) 0.9079(2) 0.0303(8) Uani 1 1 d D . .
O3 O 0.4291(2) 0.14010(19) 0.37088(18) 0.0247(7) Uani 1 1 d . . .
O4 O 0.7446(2) 0.2094(2) 0.4199(2) 0.0315(8) Uani 1 1 d D . .
N1 N 0.0825(3) -0.0199(2) 0.8790(2) 0.0254(9) Uani 1 1 d . . .
N2 N 0.1122(3) 0.5569(2) 0.8767(3) 0.0323(9) Uani 1 1 d . . .
N3 N -0.2124(3) 0.5596(2) 0.8509(3) 0.0323(9) Uani 1 1 d . . .
N4 N 0.5908(3) 0.0905(2) 0.3870(2) 0.0267(9) Uani 1 1 d . . .
N5 N 0.5998(3) 0.6683(2) 0.3615(2) 0.0313(9) Uani 1 1 d . . .
N6 N 0.2756(3) 0.6665(2) 0.3321(3) 0.0317(9) Uani 1 1 d . . .
C1 C -0.0521(3) -0.2421(3) 0.8570(3) 0.0260(10) Uani 1 1 d . . .
H1 H -0.0436 -0.3055 0.8552 0.031 Uiso 1 1 calc R . .
C2 C -0.1501(3) -0.2074(3) 0.8498(3) 0.0265(11) Uani 1 1 d . . .
H2A H -0.2062 -0.2480 0.8433 0.032 Uiso 1 1 calc R . .
C3 C -0.1671(3) -0.1163(3) 0.8518(3) 0.0261(10) Uani 1 1 d . . .
H3 H -0.2335 -0.0923 0.8465 0.031 Uiso 1 1 calc R . .
C4 C -0.0816(3) -0.0620(3) 0.8621(3) 0.0239(10) Uani 1 1 d . . .
C5 C 0.0156(3) -0.0944(3) 0.8688(3) 0.0223(10) Uani 1 1 d . . .
C6 C 0.0323(3) -0.1863(3) 0.8667(3) 0.0269(11) Uani 1 1 d . . .
H6 H 0.0987 -0.2098 0.8717 0.032 Uiso 1 1 calc R . .
C7 C 0.0246(3) 0.0501(3) 0.8770(3) 0.0227(10) Uani 1 1 d . . .
C8 C 0.0597(3) 0.1429(3) 0.8851(3) 0.0223(10) Uani 1 1 d . . .
C9 C 0.1670(3) 0.1619(3) 0.9024(3) 0.0240(10) Uani 1 1 d . . .
C10 C 0.2042(3) 0.2512(3) 0.9157(3) 0.0252(10) Uani 1 1 d . . .
H10 H 0.2768 0.2637 0.9283 0.030 Uiso 1 1 calc R . .
C11 C 0.1372(3) 0.3194(3) 0.9108(3) 0.0258(10) Uani 1 1 d . . .
H11 H 0.1639 0.3795 0.9216 0.031 Uiso 1 1 calc R . .
C12 C 0.0277(3) 0.3032(3) 0.8900(3) 0.0242(10) Uani 1 1 d . . .
C13 C -0.0075(3) 0.2148(3) 0.8788(3) 0.0237(11) Uani 1 1 d . . .
H13 H -0.0802 0.2029 0.8664 0.028 Uiso 1 1 calc R . .
C14 C -0.0499(3) 0.3718(3) 0.8800(3) 0.0237(10) Uani 1 1 d . . .
H14 H -0.1158 0.3492 0.8773 0.028 Uiso 1 1 calc R . .
C15 C -0.0465(3) 0.4620(3) 0.8739(3) 0.0223(10) Uani 1 1 d . . .
C16 C 0.0433(3) 0.5127(3) 0.8764(3) 0.0234(10) Uani 1 1 d . . .
C17 C -0.1385(3) 0.5160(3) 0.8617(3) 0.0262(10) Uani 1 1 d . . .
C18 C 0.3610(3) -0.0994(3) 0.3584(3) 0.0274(11) Uani 1 1 d . . .
H18 H 0.3056 -0.1405 0.3526 0.033 Uiso 1 1 calc R . .
C19 C 0.4583(3) -0.1332(3) 0.3671(3) 0.0262(10) Uani 1 1 d . . .
H19 H 0.4675 -0.1966 0.3661 0.031 Uiso 1 1 calc R . .
C20 C 0.5439(3) -0.0764(3) 0.3772(3) 0.0238(10) Uani 1 1 d . . .
H20 H 0.6110 -0.0996 0.3836 0.029 Uiso 1 1 calc R . .
C21 C 0.5254(3) 0.0147(3) 0.3774(3) 0.0234(10) Uani 1 1 d . . .
C22 C 0.4258(3) 0.0465(3) 0.3681(3) 0.0238(10) Uani 1 1 d . . .
C23 C 0.3414(3) -0.0084(3) 0.3579(3) 0.0280(11) Uani 1 1 d . . .
H23 H 0.2741 0.0148 0.3509 0.034 Uiso 1 1 calc R . .
C24 C 0.5304(3) 0.1596(3) 0.3831(3) 0.0238(10) Uani 1 1 d . . .
C25 C 0.5633(3) 0.2531(3) 0.3891(3) 0.0231(10) Uani 1 1 d . . .
C26 C 0.6711(3) 0.2739(3) 0.4077(3) 0.0263(10) Uani 1 1 d . . .
C27 C 0.7021(3) 0.3637(3) 0.4128(3) 0.0271(10) Uani 1 1 d . . .
H27 H 0.7742 0.3779 0.4249 0.033 Uiso 1 1 calc R . .
C28 C 0.6306(3) 0.4317(3) 0.4008(3) 0.0254(10) Uani 1 1 d . . .
H28 H 0.6536 0.4926 0.4048 0.030 Uiso 1 1 calc R . .
C29 C 0.5231(3) 0.4128(3) 0.3825(3) 0.0244(10) Uani 1 1 d . . .
C30 C 0.4917(3) 0.3229(3) 0.3769(3) 0.0232(10) Uani 1 1 d . . .
H30 H 0.4194 0.3092 0.3645 0.028 Uiso 1 1 calc R . .
C31 C 0.4412(3) 0.4800(3) 0.3670(2) 0.0204(10) Uani 1 1 d . . .
H31 H 0.3747 0.4562 0.3614 0.025 Uiso 1 1 calc R . .
C32 C 0.4426(3) 0.5707(3) 0.3589(3) 0.0222(10) Uani 1 1 d . . .
C33 C 0.5319(3) 0.6228(3) 0.3616(3) 0.0246(10) Uani 1 1 d . . .
C34 C 0.3493(3) 0.6234(3) 0.3440(3) 0.0243(10) Uani 1 1 d . . .
H4 H 0.715(3) 0.1571(18) 0.420(3) 0.036(14) Uiso 1 1 d D . .
H2 H 0.207(4) 0.043(2) 0.895(4) 0.08(2) Uiso 1 1 d D . .

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 0.0280(16) 0.018(2) 0.0315(14) 0.0009(13) 0.0145(12) 0.0002(13)
O2 0.0272(16) 0.026(2) 0.0397(16) -0.0027(15) 0.0165(13) 0.0036(16)
O3 0.0291(16) 0.019(2) 0.0290(14) -0.0021(12) 0.0153(12) -0.0016(13)
O4 0.0269(17) 0.027(2) 0.0427(17) 0.0021(15) 0.0173(14) 0.0020(15)
N1 0.0279(19) 0.023(2) 0.0256(17) 0.0014(15) 0.0122(15) 0.0027(18)
N2 0.034(2) 0.026(3) 0.044(2) -0.0027(17) 0.0226(17) -0.0006(18)
N3 0.030(2) 0.024(3) 0.046(2) -0.0031(17) 0.0205(17) -0.0011(18)
N4 0.031(2) 0.023(3) 0.0264(17) 0.0017(15) 0.0129(15) 0.0056(18)
N5 0.029(2) 0.026(3) 0.038(2) -0.0029(17) 0.0144(17) -0.0001(18)
N6 0.035(2) 0.021(2) 0.045(2) 0.0027(17) 0.0235(18) 0.0051(18)
C1 0.035(3) 0.014(3) 0.028(2) 0.0020(17) 0.0126(19) 0.005(2)
C2 0.027(2) 0.028(3) 0.026(2) -0.0001(19) 0.0131(18) -0.002(2)
C3 0.029(2) 0.029(3) 0.023(2) 0.0001(19) 0.0145(18) 0.004(2)
C4 0.031(2) 0.017(3) 0.023(2) 0.0004(18) 0.0106(17) 0.005(2)
C5 0.029(2) 0.020(3) 0.0175(19) 0.0000(17) 0.0099(17) -0.004(2)
C6 0.024(2) 0.028(3) 0.027(2) 0.0002(19) 0.0107(18) 0.006(2)
C7 0.021(2) 0.028(3) 0.022(2) -0.0005(18) 0.0124(17) 0.003(2)
C8 0.026(2) 0.022(3) 0.0227(19) -0.0009(18) 0.0138(17) 0.003(2)
C9 0.025(2) 0.024(3) 0.023(2) 0.0010(18) 0.0107(17) 0.004(2)
C10 0.022(2) 0.033(3) 0.024(2) -0.0014(19) 0.0128(17) -0.001(2)
C11 0.030(2) 0.023(3) 0.026(2) -0.0012(18) 0.0141(18) -0.002(2)
C12 0.024(2) 0.026(3) 0.026(2) 0.0012(19) 0.0149(18) -0.002(2)
C13 0.029(2) 0.022(3) 0.024(2) -0.0022(18) 0.0161(18) -0.002(2)
C14 0.024(2) 0.023(3) 0.026(2) -0.0003(18) 0.0130(18) -0.002(2)
C15 0.020(2) 0.024(3) 0.027(2) -0.0014(18) 0.0149(17) -0.0019(19)
C16 0.031(2) 0.016(3) 0.026(2) -0.0011(18) 0.0163(19) 0.001(2)
C17 0.030(2) 0.020(3) 0.032(2) -0.0040(19) 0.0172(19) -0.008(2)
C18 0.034(2) 0.021(3) 0.030(2) 0.0007(19) 0.0167(19) -0.005(2)
C19 0.039(3) 0.013(3) 0.025(2) -0.0016(17) 0.0130(19) 0.004(2)
C20 0.028(2) 0.023(3) 0.023(2) -0.0004(18) 0.0134(18) 0.005(2)
C21 0.032(2) 0.017(3) 0.0204(19) -0.0009(18) 0.0110(17) -0.003(2)
C22 0.029(2) 0.019(3) 0.022(2) -0.0005(18) 0.0112(17) 0.005(2)
C23 0.028(2) 0.031(3) 0.028(2) 0.0047(19) 0.0157(18) 0.002(2)
C24 0.024(2) 0.026(3) 0.0206(19) 0.0013(18) 0.0085(17) 0.002(2)
C25 0.025(2) 0.020(3) 0.028(2) 0.0001(18) 0.0145(17) 0.004(2)
C26 0.028(2) 0.024(3) 0.029(2) -0.0009(19) 0.0143(18) 0.006(2)
C27 0.024(2) 0.030(3) 0.028(2) -0.0016(19) 0.0119(18) -0.004(2)
C28 0.028(2) 0.020(3) 0.027(2) -0.0032(18) 0.0116(18) -0.003(2)
C29 0.027(2) 0.024(3) 0.024(2) -0.0011(18) 0.0127(17) 0.002(2)
C30 0.027(2) 0.020(3) 0.027(2) -0.0024(18) 0.0160(18) -0.001(2)
C31 0.022(2) 0.020(3) 0.023(2) -0.0010(18) 0.0134(17) -0.0004(19)
C32 0.021(2) 0.024(3) 0.023(2) 0.0028(18) 0.0106(17) 0.0012(19)
C33 0.024(2) 0.023(3) 0.025(2) -0.0042(18) 0.0102(18) 0.002(2)
C34 0.029(2) 0.019(3) 0.026(2) -0.0025(18) 0.0128(18) -0.005(2)

_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 C7 1.362(5) . ?
O1 C4 1.386(5) . ?
O2 C9 1.354(5) . ?
O2 H2 0.86(2) . ?
O3 C24 1.355(4) . ?
O3 C22 1.390(5) . ?
O4 C26 1.345(5) . ?
O4 H4 0.879(19) . ?
N1 C7 1.302(5) . ?
N1 C5 1.403(5) . ?
N2 C16 1.150(5) . ?
N3 C17 1.154(5) . ?
N4 C24 1.305(5) . ?
N4 C21 1.408(5) . ?
N5 C33 1.153(5) . ?
N6 C34 1.144(5) . ?
C1 C6 1.381(6) . ?
C1 C2 1.401(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C5 C6 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.446(6) . ?
C8 C13 1.388(5) . ?
C8 C9 1.410(5) . ?
C9 C10 1.402(5) . ?
C10 C11 1.349(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(6) . ?
C12 C14 1.434(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.345(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.433(6) . ?
C15 C17 1.441(6) . ?
C18 C23 1.377(6) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C22 C23 1.371(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.451(6) . ?
C25 C30 1.385(5) . ?
C25 C26 1.417(5) . ?
C26 C27 1.391(6) . ?
C27 C28 1.366(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 C31 1.444(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.352(5) . ?
C31 H31 0.9500 . ?
C32 C34 1.435(6) . ?
C32 C33 1.437(6) . ?

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
C7 O1 C4 103.6(3) . . ?
C9 O2 H2 113(4) . . ?
C24 O3 C22 103.6(3) . . ?
C26 O4 H4 108(3) . . ?
C7 N1 C5 105.1(3) . . ?
C24 N4 C21 104.9(3) . . ?
C6 C1 C2 121.6(4) . . ?
C6 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 115.6(4) . . ?
C2 C3 H3 122.2 . . ?
C4 C3 H3 122.2 . . ?
C3 C4 C5 123.8(4) . . ?
C3 C4 O1 127.6(4) . . ?
C5 C4 O1 108.6(4) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 N1 107.5(4) . . ?
C6 C5 N1 132.1(4) . . ?
C1 C6 C5 116.9(4) . . ?
C1 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N1 C7 O1 115.1(4) . . ?
N1 C7 C8 125.4(4) . . ?
O1 C7 C8 119.5(4) . . ?
C13 C8 C9 118.1(4) . . ?
C13 C8 C7 122.6(4) . . ?
C9 C8 C7 119.3(4) . . ?
O2 C9 C10 118.4(4) . . ?
O2 C9 C8 121.5(4) . . ?
C10 C9 C8 120.1(4) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 C14 117.0(4) . . ?
C11 C12 C14 125.0(4) . . ?
C12 C13 C8 122.2(4) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
C15 C14 C12 131.8(4) . . ?
C15 C14 H14 114.1 . . ?
C12 C14 H14 114.1 . . ?
C14 C15 C16 125.2(4) . . ?
C14 C15 C17 120.4(4) . . ?
C16 C15 C17 114.3(4) . . ?
N2 C16 C15 176.8(5) . . ?
N3 C17 C15 179.2(4) . . ?
C23 C18 C19 122.4(4) . . ?
C23 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 116.3(4) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 H20 121.8 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 N4 132.4(4) . . ?
C22 C21 N4 107.2(4) . . ?
C23 C22 O3 127.7(4) . . ?
C23 C22 C21 123.8(4) . . ?
O3 C22 C21 108.5(4) . . ?
C22 C23 C18 115.3(4) . . ?
C22 C23 H23 122.3 . . ?
C18 C23 H23 122.3 . . ?
N4 C24 O3 115.8(4) . . ?
N4 C24 C25 125.0(4) . . ?
O3 C24 C25 119.2(4) . . ?
C30 C25 C26 119.1(4) . . ?
C30 C25 C24 121.5(4) . . ?
C26 C25 C24 119.4(4) . . ?
O4 C26 C27 118.7(4) . . ?
O4 C26 C25 122.1(4) . . ?
C27 C26 C25 119.2(4) . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 118.3(4) . . ?
C30 C29 C31 116.9(4) . . ?
C28 C29 C31 124.8(4) . . ?
C25 C30 C29 121.6(4) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C29 131.3(4) . . ?
C32 C31 H31 114.3 . . ?
C29 C31 H31 114.3 . . ?
C31 C32 C34 120.6(4) . . ?
C31 C32 C33 125.3(4) . . ?
C34 C32 C33 114.0(4) . . ?
N5 C33 C32 176.4(5) . . ?
N6 C34 C32 179.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.067