# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l
_database_code_depnum_ccdc_archive 'CCDC 1470359'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H14 N3 O2'
_chemical_formula_sum            'C15 H14 N3 O2'
_chemical_formula_weight         268.29

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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   26.012(3)
_cell_length_b                   6.7475(8)
_cell_length_c                   16.0490(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2816.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4263
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 1998)'

_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  '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            16225
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3461
_reflns_number_gt                2328
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1232P)²+0.3872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONST
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3461
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1943
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.12125(7) 0.2500 0.71345(11) 0.0581(6) Uani 1 2 d S . .
O2 O 0.04709(7) 0.2500 0.63975(11) 0.0605(6) Uani 1 2 d S . .
N1 N 0.04518(9) 0.2500 0.93010(14) 0.0671(7) Uani 1 2 d S . .
N2 N -0.00348(8) 0.2500 0.89859(12) 0.0504(6) Uani 1 2 d S . .
N3 N -0.09201(10) 0.2500 0.92027(17) 0.0648(7) Uani 1 2 d S . .
C1 C 0.14644(9) 0.0632(3) 0.58925(14) 0.0713(7) Uani 1 1 d . . .
H1B H 0.1523 -0.0508 0.6237 0.107 Uiso 1 1 calc R . .
H1C H 0.1697 0.0610 0.5429 0.107 Uiso 1 1 calc R . .
H1D H 0.1117 0.0613 0.5691 0.107 Uiso 1 1 calc R . .
C2 C 0.20809(12) 0.2500 0.6799(2) 0.0889(12) Uani 1 2 d S . .
H2A H 0.2119 0.1340 0.7138 0.133 Uiso 0.50 1 d PR . .
H2B H 0.2339 0.2500 0.6372 0.133 Uiso 1 2 d SR . .
C3 C 0.15522(10) 0.2500 0.63982(17) 0.0566(7) Uani 1 2 d S . .
C4 C 0.06949(9) 0.2500 0.70509(15) 0.0449(6) Uani 1 2 d S . .
C5 C 0.07408(10) 0.2500 0.86338(16) 0.0583(8) Uani 1 2 d S . .
H5A H 0.1098 0.2500 0.8654 0.070 Uiso 1 2 calc SR . .
C6 C 0.04614(9) 0.2500 0.78831(14) 0.0429(6) Uani 1 2 d S . .
C7 C -0.00541(9) 0.2500 0.81320(15) 0.0396(5) Uani 1 2 d S . .
C8 C -0.05599(9) 0.2500 0.77725(16) 0.0418(6) Uani 1 2 d S . .
C9 C -0.06600(10) 0.2500 0.69194(18) 0.0514(7) Uani 1 2 d S . .
H9A H -0.0389 0.2500 0.6541 0.062 Uiso 1 2 calc SR . .
C10 C -0.11619(11) 0.2500 0.6636(2) 0.0651(8) Uani 1 2 d S . .
H10A H -0.1228 0.2500 0.6066 0.078 Uiso 1 2 calc SR . .
C11 C -0.15680(12) 0.2500 0.7196(3) 0.0747(10) Uani 1 2 d S . .
H11A H -0.1904 0.2500 0.6999 0.090 Uiso 1 2 calc SR . .
C12 C -0.14788(11) 0.2500 0.8029(3) 0.0693(9) Uani 1 2 d S . .
H12A H -0.1755 0.2500 0.8397 0.083 Uiso 1 2 calc SR . .
C13 C -0.09796(10) 0.2500 0.8340(2) 0.0524(7) Uani 1 2 d S . .
C14 C -0.04630(12) 0.2500 0.94853(18) 0.0629(8) Uani 1 2 d S . .
H14A H -0.0417 0.2500 1.0060 0.075 Uiso 1 2 calc SR . .
O3 O 0.26418(7) 0.2500 0.31860(11) 0.0532(5) Uani 1 2 d S . .
O4 O 0.19650(7) 0.2500 0.40531(12) 0.0755(7) Uani 1 2 d S . .
N4 N 0.16953(10) 0.2500 0.11853(14) 0.0605(6) Uani 1 2 d S . .
N5 N 0.12437(9) 0.2500 0.16148(13) 0.0489(5) Uani 1 2 d S . .
N6 N 0.03463(10) 0.2500 0.16178(15) 0.0588(6) Uani 1 2 d S . .
C15 C 0.29846(9) 0.0633(4) 0.43707(15) 0.0804(8) Uani 1 1 d . . .
H15A H 0.2668 0.0661 0.4678 0.121 Uiso 1 1 calc R . .
H15B H 0.3268 0.0548 0.4752 0.121 Uiso 1 1 calc R . .
H15C H 0.2987 -0.0498 0.4008 0.121 Uiso 1 1 calc R . .
C16 C 0.35324(11) 0.2500 0.3365(2) 0.0761(10) Uani 1 2 d S . .
H16B H 0.3819 0.2500 0.3742 0.114 Uiso 1 2 d SR . .
H16A H 0.3547 0.1341 0.3020 0.114 Uiso 0.50 1 d PR . .
C17 C 0.30322(10) 0.2500 0.38589(17) 0.0550(7) Uani 1 2 d S . .
C18 C 0.21359(10) 0.2500 0.33582(15) 0.0481(6) Uani 1 2 d S . .
C19 C 0.20469(12) 0.2500 0.17771(16) 0.0543(7) Uani 1 2 d S . .
H19A H 0.2398 0.2500 0.1671 0.065 Uiso 1 2 calc SR . .
C20 C 0.18356(9) 0.2500 0.25880(15) 0.0434(6) Uani 1 2 d S . .
C21 C 0.13036(10) 0.2500 0.24678(14) 0.0410(6) Uani 1 2 d S . .
C22 C 0.08312(10) 0.2500 0.29391(15) 0.0428(6) Uani 1 2 d S . .
C23 C 0.08070(11) 0.2500 0.38145(16) 0.0510(6) Uani 1 2 d S . .
H23A H 0.1109 0.2500 0.4124 0.061 Uiso 1 2 calc SR . .
C24 C 0.03414(11) 0.2500 0.4215(2) 0.0637(8) Uani 1 2 d S . .
H24A H 0.0331 0.2500 0.4794 0.076 Uiso 1 2 calc SR . .
C25 C -0.01132(12) 0.2500 0.3768(2) 0.0673(8) Uani 1 2 d S . .
H25A H -0.0427 0.2500 0.4047 0.081 Uiso 1 2 calc SR . .
C26 C -0.01025(11) 0.2500 0.2923(2) 0.0645(8) Uani 1 2 d S . .
H26A H -0.0410 0.2500 0.2629 0.077 Uiso 1 2 calc SR . .
C27 C 0.03660(10) 0.2500 0.24855(17) 0.0493(6) Uani 1 2 d S . .
C28 C 0.07741(13) 0.2500 0.12260(18) 0.0579(8) Uani 1 2 d S . .
H28A H 0.0767 0.2500 0.0647 0.069 Uiso 1 2 calc SR . .


_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 C4 1.353(3) . ?
O1 C3 1.476(3) . ?
O2 C4 1.200(3) . ?
N1 C5 1.308(4) . ?
N1 N2 1.363(3) . ?
N2 C14 1.372(3) . ?
N2 C7 1.371(3) . ?
N3 C14 1.273(4) . ?
N3 C13 1.393(4) . ?
C1 C3 1.516(3) . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.518(4) . ?
C2 H2A 0.9590 . ?
C2 H2B 0.9592 . ?
C3 C1 1.516(3) 8_565 ?
C4 C6 1.467(3) . ?
C5 C6 1.407(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.399(3) . ?
C7 C8 1.437(3) . ?
C8 C9 1.394(4) . ?
C8 C13 1.422(4) . ?
C9 C10 1.382(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.387(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.357(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.391(4) . ?
C12 H12A 0.9300 . ?
C14 H14A 0.9300 . ?
O3 C18 1.345(3) . ?
O3 C17 1.482(3) . ?
O4 C18 1.201(3) . ?
N4 C19 1.319(4) . ?
N4 N5 1.362(3) . ?
N5 C28 1.372(3) . ?
N5 C21 1.378(3) . ?
N6 C28 1.278(4) . ?
N6 C27 1.394(4) . ?
C15 C17 1.509(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.524(4) . ?
C16 H16B 0.9598 . ?
C16 H16A 0.9584 . ?
C17 C15 1.509(3) 8_565 ?
C18 C20 1.462(3) . ?
C19 C20 1.413(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.397(4) . ?
C21 C22 1.443(4) . ?
C22 C23 1.406(4) . ?
C22 C27 1.412(3) . ?
C23 C24 1.371(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.383(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.356(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.407(4) . ?
C26 H26A 0.9300 . ?
C28 H28A 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
C4 O1 C3 121.1(2) . . ?
C5 N1 N2 103.3(2) . . ?
N1 N2 C14 122.5(2) . . ?
N1 N2 C7 113.9(2) . . ?
C14 N2 C7 123.6(2) . . ?
C14 N3 C13 117.3(2) . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 109.4 . . ?
O1 C3 C2 101.7(2) . . ?
O1 C3 C1 109.78(14) . . ?
C2 C3 C1 111.29(16) . . ?
O1 C3 C1 109.78(14) . 8_565 ?
C2 C3 C1 111.29(16) . 8_565 ?
C1 C3 C1 112.4(3) . 8_565 ?
O2 C4 O1 124.7(2) . . ?
O2 C4 C6 126.5(2) . . ?
O1 C4 C6 108.8(2) . . ?
N1 C5 C6 113.8(2) . . ?
N1 C5 H5A 123.1 . . ?
C6 C5 H5A 123.1 . . ?
C7 C6 C5 104.5(2) . . ?
C7 C6 C4 131.0(2) . . ?
C5 C6 C4 124.4(2) . . ?
N2 C7 C6 104.5(2) . . ?
N2 C7 C8 115.8(2) . . ?
C6 C7 C8 139.7(2) . . ?
C9 C8 C13 119.1(2) . . ?
C9 C8 C7 124.5(2) . . ?
C13 C8 C7 116.5(2) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 N3 117.4(3) . . ?
C12 C13 C8 119.1(3) . . ?
N3 C13 C8 123.5(2) . . ?
N3 C14 N2 123.4(3) . . ?
N3 C14 H14A 118.3 . . ?
N2 C14 H14A 118.3 . . ?
C18 O3 C17 121.37(19) . . ?
C19 N4 N5 103.5(2) . . ?
N4 N5 C28 122.5(2) . . ?
N4 N5 C21 113.9(2) . . ?
C28 N5 C21 123.6(2) . . ?
C28 N6 C27 117.4(2) . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16B 109.6 . . ?
C17 C16 H16A 109.4 . . ?
H16B C16 H16A 109.5 . . ?
O3 C17 C15 109.90(15) . 8_565 ?
O3 C17 C15 109.90(15) . . ?
C15 C17 C15 113.2(3) 8_565 . ?
O3 C17 C16 101.9(2) . . ?
C15 C17 C16 110.70(16) 8_565 . ?
C15 C17 C16 110.70(16) . . ?
O4 C18 O3 123.6(2) . . ?
O4 C18 C20 126.0(2) . . ?
O3 C18 C20 110.4(2) . . ?
N4 C19 C20 113.2(3) . . ?
N4 C19 H19A 123.4 . . ?
C20 C19 H19A 123.4 . . ?
C21 C20 C19 105.0(2) . . ?
C21 C20 C18 130.2(2) . . ?
C19 C20 C18 124.8(2) . . ?
N5 C21 C20 104.4(2) . . ?
N5 C21 C22 115.1(2) . . ?
C20 C21 C22 140.4(2) . . ?
C23 C22 C27 118.5(3) . . ?
C23 C22 C21 124.2(2) . . ?
C27 C22 C21 117.4(2) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
N6 C27 C26 117.9(2) . . ?
N6 C27 C22 123.1(3) . . ?
C26 C27 C22 119.0(3) . . ?
N6 C28 N5 123.5(3) . . ?
N6 C28 H28A 118.3 . . ?
N5 C28 H28A 118.3 . . ?

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 N1 N2 C14 180.0 . . . . ?
C5 N1 N2 C7 0.0 . . . . ?
C4 O1 C3 C2 180.0 . . . . ?
C4 O1 C3 C1 -62.03(17) . . . . ?
C4 O1 C3 C1 62.03(17) . . . 8_565 ?
C3 O1 C4 O2 0.0 . . . . ?
C3 O1 C4 C6 180.0 . . . . ?
N2 N1 C5 C6 0.0 . . . . ?
N1 C5 C6 C7 0.0 . . . . ?
N1 C5 C6 C4 180.0 . . . . ?
O2 C4 C6 C7 0.0 . . . . ?
O1 C4 C6 C7 180.0 . . . . ?
O2 C4 C6 C5 180.0 . . . . ?
O1 C4 C6 C5 0.0 . . . . ?
N1 N2 C7 C6 0.0 . . . . ?
C14 N2 C7 C6 180.0 . . . . ?
N1 N2 C7 C8 180.0 . . . . ?
C14 N2 C7 C8 0.0 . . . . ?
C5 C6 C7 N2 0.0 . . . . ?
C4 C6 C7 N2 180.0 . . . . ?
C5 C6 C7 C8 180.0 . . . . ?
C4 C6 C7 C8 0.0 . . . . ?
N2 C7 C8 C9 180.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
N2 C7 C8 C13 0.0 . . . . ?
C6 C7 C8 C13 180.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 180.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 N3 180.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C14 N3 C13 C12 180.0 . . . . ?
C14 N3 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C7 C8 C13 C12 180.0 . . . . ?
C9 C8 C13 N3 180.0 . . . . ?
C7 C8 C13 N3 0.0 . . . . ?
C13 N3 C14 N2 0.0 . . . . ?
N1 N2 C14 N3 180.0 . . . . ?
C7 N2 C14 N3 0.0 . . . . ?
C19 N4 N5 C28 180.0 . . . . ?
C19 N4 N5 C21 0.0 . . . . ?
C18 O3 C17 C15 -62.61(18) . . . 8_565 ?
C18 O3 C17 C15 62.61(18) . . . . ?
C18 O3 C17 C16 180.0 . . . . ?
C17 O3 C18 O4 0.0 . . . . ?
C17 O3 C18 C20 180.0 . . . . ?
N5 N4 C19 C20 0.0 . . . . ?
N4 C19 C20 C21 0.0 . . . . ?
N4 C19 C20 C18 180.0 . . . . ?
O4 C18 C20 C21 0.0 . . . . ?
O3 C18 C20 C21 180.0 . . . . ?
O4 C18 C20 C19 180.0 . . . . ?
O3 C18 C20 C19 0.0 . . . . ?
N4 N5 C21 C20 0.0 . . . . ?
C28 N5 C21 C20 180.0 . . . . ?
N4 N5 C21 C22 180.0 . . . . ?
C28 N5 C21 C22 0.0 . . . . ?
C19 C20 C21 N5 0.0 . . . . ?
C18 C20 C21 N5 180.0 . . . . ?
C19 C20 C21 C22 180.0 . . . . ?
C18 C20 C21 C22 0.0 . . . . ?
N5 C21 C22 C23 180.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
N5 C21 C22 C27 0.0 . . . . ?
C20 C21 C22 C27 180.0 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 180.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C28 N6 C27 C26 180.0 . . . . ?
C28 N6 C27 C22 0.0 . . . . ?
C25 C26 C27 N6 180.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 N6 180.0 . . . . ?
C21 C22 C27 N6 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 180.0 . . . . ?
C27 N6 C28 N5 0.0 . . . . ?
N4 N5 C28 N6 180.0 . . . . ?
C21 N5 C28 N6 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.380
