# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1060110'
_audit_update_record             
;
2015-04-17 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         'C24 H22 N6 O5 C2 H3 N'
_chemical_formula_sum            'C26 H25 N7 O5'
_chemical_formula_weight         515.53

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   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.1414(17)
_cell_length_b                   17.714(3)
_cell_length_c                   17.405(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.274(8)
_cell_angle_gamma                90.00
_cell_volume                     2569.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3066
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.8

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9905
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_process_details   'SADABS, BRUKER(2000)'

_exptl_special_details           
; 
The structure was solved by direct methods (BRUKER, 2000) and
successive difference Fourier syntheses. 
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17994
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_sigmaI/netI    0.1497
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4492
_reflns_number_gt                3142
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BRUKER 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0000P)²+0.0145P] where P=(Fo²+2Fc²)/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         4492
_refine_ls_number_parameters     350
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.053
_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
C1 C 0.5934(2) -0.06603(11) 0.41477(14) 0.0413(5) Uani 1 1 d . . .
C2 C 0.5042(3) -0.09738(12) 0.33591(15) 0.0478(5) Uani 1 1 d . . .
C3 C 0.4031(3) -0.15785(13) 0.3266(2) 0.0636(7) Uani 1 1 d . . .
H3 H 0.3450 -0.1781 0.2733 0.076 Uiso 1 1 calc R . .
C4 C 0.3879(3) -0.18794(15) 0.3945(2) 0.0725(8) Uani 1 1 d . . .
H4 H 0.3208 -0.2291 0.3879 0.087 Uiso 1 1 calc R . .
C5 C 0.4723(3) -0.15739(14) 0.4735(2) 0.0672(8) Uani 1 1 d . . .
H5 H 0.4605 -0.1776 0.5199 0.081 Uiso 1 1 calc R . .
C6 C 0.5743(3) -0.09674(12) 0.48388(16) 0.0516(6) Uani 1 1 d . . .
H6 H 0.6304 -0.0764 0.5373 0.062 Uiso 1 1 calc R . .
C7 C 0.8915(2) 0.07167(10) 0.51889(12) 0.0370(5) Uani 1 1 d . . .
C8 C 0.9281(2) 0.10855(10) 0.45289(13) 0.0374(5) Uani 1 1 d . . .
N4 N 1.04314(19) 0.16527(9) 0.47823(10) 0.0391(4) Uani 1 1 d . . .
C9 C 1.1202(2) 0.18991(11) 0.56076(13) 0.0408(5) Uani 1 1 d . . .
C10 C 1.0806(2) 0.15136(11) 0.62390(13) 0.0415(5) Uani 1 1 d . . .
C11 C 0.9748(3) 0.09371(11) 0.60578(13) 0.0407(5) Uani 1 1 d . . .
C12 C 1.1630(3) 0.17773(13) 0.70827(16) 0.0547(6) Uani 1 1 d . . .
C13 C 0.9417(3) 0.05246(13) 0.67164(14) 0.0543(6) Uani 1 1 d . . .
H13A H 0.9933 0.0780 0.7247 0.082 Uiso 1 1 calc R . .
H13B H 0.9825 0.0019 0.6767 0.082 Uiso 1 1 calc R . .
H13C H 0.8280 0.0509 0.6559 0.082 Uiso 1 1 calc R . .
C14 C 1.0743(3) 0.20535(12) 0.41235(13) 0.0432(5) Uani 1 1 d . . .
H14A H 1.0819 0.1690 0.3725 0.052 Uiso 1 1 calc R . .
H14B H 1.1763 0.2315 0.4380 0.052 Uiso 1 1 calc R . .
C15 C 0.9428(3) 0.26212(12) 0.36556(13) 0.0451(5) Uani 1 1 d . . .
H15A H 0.9719 0.2893 0.3255 0.054 Uiso 1 1 calc R . .
H15B H 0.8440 0.2350 0.3339 0.054 Uiso 1 1 calc R . .
C16 C 0.8036(3) 0.29873(12) 0.45083(14) 0.0432(5) Uani 1 1 d . . .
C17 C 0.7860(3) 0.34709(12) 0.51593(14) 0.0475(5) Uani 1 1 d . . .
C18 C 0.6372(3) 0.37335(14) 0.50507(17) 0.0611(7) Uani 1 1 d . . .
H18 H 0.5486 0.3649 0.4546 0.073 Uiso 1 1 calc R . .
C19 C 0.6198(4) 0.41282(16) 0.5703(2) 0.0762(8) Uani 1 1 d U . .
H19 H 0.5203 0.4323 0.5625 0.091 Uiso 1 1 calc R . .
C20 C 0.7481(4) 0.42275(18) 0.6449(2) 0.0850(9) Uani 1 1 d U . .
H20 H 0.7352 0.4480 0.6886 0.102 Uiso 1 1 calc R . .
C21 C 0.8946(4) 0.39622(19) 0.6565(2) 0.0859(9) Uani 1 1 d . . .
H21 H 0.9817 0.4032 0.7079 0.103 Uiso 1 1 calc R . .
C22 C 0.9147(3) 0.35917(15) 0.59267(17) 0.0667(7) Uani 1 1 d . . .
H22 H 1.0161 0.3418 0.6008 0.080 Uiso 1 1 calc R . .
C23 C 0.9773(3) 0.39333(13) 0.42382(19) 0.0676(7) Uani 1 1 d U . .
H23A H 0.9375 0.4128 0.3667 0.081 Uiso 1 1 calc R . .
H23B H 0.9347 0.4252 0.4551 0.081 Uiso 1 1 calc R . .
C24 C 1.1532(4) 0.39985(19) 0.4622(3) 0.0990(11) Uani 1 1 d . . .
H24A H 1.1936 0.3859 0.5206 0.149 Uiso 1 1 calc R . .
H24B H 1.1833 0.4510 0.4575 0.149 Uiso 1 1 calc R . .
H24C H 1.1976 0.3669 0.4335 0.149 Uiso 1 1 calc R . .
C25 C 0.3843(4) 0.11634(17) 0.2749(2) 0.0745(8) Uani 1 1 d . . .
C26 C 0.4755(3) 0.16502(17) 0.24645(19) 0.0754(8) Uani 1 1 d . . .
H26A H 0.5094 0.2083 0.2826 0.113 Uiso 1 1 calc R . .
H26B H 0.4106 0.1811 0.1899 0.113 Uiso 1 1 calc R . .
H26C H 0.5680 0.1385 0.2476 0.113 Uiso 1 1 calc R . .
N1 N 0.5099(3) -0.06767(12) 0.25940(13) 0.0619(6) Uani 1 1 d . . .
N2 N 0.7020(2) -0.00670(9) 0.42716(11) 0.0409(4) Uani 1 1 d . . .
N3 N 0.7855(2) 0.01738(9) 0.50357(11) 0.0400(4) Uani 1 1 d . . .
N5 N 1.2268(3) 0.19851(15) 0.77580(15) 0.0827(8) Uani 1 1 d . . .
N6 N 0.9141(2) 0.31639(9) 0.42078(12) 0.0452(5) Uani 1 1 d U . .
N7 N 0.3158(4) 0.0776(2) 0.3002(3) 0.1271(12) Uani 1 1 d . . .
O1 O 0.4109(3) -0.08828(16) 0.19201(13) 0.1133(9) Uani 1 1 d . . .
O2 O 0.6151(2) -0.02235(10) 0.26501(10) 0.0709(5) Uani 1 1 d . . .
O3 O 0.86285(17) 0.09010(8) 0.37886(9) 0.0457(4) Uani 1 1 d . . .
O4 O 1.21709(18) 0.24130(8) 0.57928(10) 0.0529(4) Uani 1 1 d . . .
O5 O 0.72378(19) 0.24024(8) 0.42948(11) 0.0575(5) Uani 1 1 d . . .
H2 H 0.718(3) 0.0145(12) 0.3837(15) 0.047(6) Uiso 1 1 d . . .


_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
C1 C2 1.392(3) . ?
C1 C6 1.395(3) . ?
C1 N2 1.400(3) . ?
C2 C3 1.380(3) . ?
C2 N1 1.453(3) . ?
C3 C4 1.354(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N3 1.313(2) . ?
C7 C11 1.440(3) . ?
C7 C8 1.474(3) . ?
C8 O3 1.221(2) . ?
C8 N4 1.389(3) . ?
N4 C9 1.385(3) . ?
N4 C14 1.473(3) . ?
C9 O4 1.218(2) . ?
C9 C10 1.460(3) . ?
C10 C11 1.351(3) . ?
C10 C12 1.426(3) . ?
C11 C13 1.492(3) . ?
C12 N5 1.137(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N6 1.458(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O5 1.233(2) . ?
C16 N6 1.351(3) . ?
C16 C17 1.481(3) . ?
C17 C18 1.375(3) . ?
C17 C22 1.387(3) . ?
C18 C19 1.397(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.355(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.471(4) . ?
C23 N6 1.473(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N7 1.133(4) . ?
C25 C26 1.423(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 O1 1.206(3) . ?
N1 O2 1.225(2) . ?
N2 N3 1.303(2) . ?
N2 H2 0.91(2) . ?

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 C1 C6 117.7(2) . . ?
C2 C1 N2 122.8(2) . . ?
C6 C1 N2 119.5(2) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 N1 116.6(2) . . ?
C1 C2 N1 122.14(19) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
N3 C7 C11 116.09(18) . . ?
N3 C7 C8 123.45(18) . . ?
C11 C7 C8 120.45(18) . . ?
O3 C8 N4 120.41(18) . . ?
O3 C8 C7 122.34(18) . . ?
N4 C8 C7 117.24(17) . . ?
C9 N4 C8 123.59(17) . . ?
C9 N4 C14 118.49(16) . . ?
C8 N4 C14 117.72(16) . . ?
O4 C9 N4 121.0(2) . . ?
O4 C9 C10 121.94(19) . . ?
N4 C9 C10 117.09(18) . . ?
C11 C10 C12 120.8(2) . . ?
C11 C10 C9 123.55(19) . . ?
C12 C10 C9 115.60(18) . . ?
C10 C11 C7 117.97(19) . . ?
C10 C11 C13 122.86(19) . . ?
C7 C11 C13 119.17(19) . . ?
N5 C12 C10 179.0(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C15 111.86(17) . . ?
N4 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N6 C15 C14 113.57(17) . . ?
N6 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
N6 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
O5 C16 N6 121.5(2) . . ?
O5 C16 C17 118.65(19) . . ?
N6 C16 C17 119.73(19) . . ?
C18 C17 C22 118.7(2) . . ?
C18 C17 C16 120.2(2) . . ?
C22 C17 C16 120.7(2) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 N6 115.4(2) . . ?
C24 C23 H23A 108.4 . . ?
N6 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N6 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 177.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 N1 O2 121.8(2) . . ?
O1 N1 C2 119.1(2) . . ?
O2 N1 C2 119.15(19) . . ?
N3 N2 C1 118.91(18) . . ?
N3 N2 H2 119.2(14) . . ?
C1 N2 H2 121.9(14) . . ?
N2 N3 C7 121.39(17) . . ?
C16 N6 C15 117.94(17) . . ?
C16 N6 C23 123.02(19) . . ?
C15 N6 C23 117.37(18) . . ?

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
C6 C1 C2 C3 -1.5(3) . . . . ?
N2 C1 C2 C3 177.36(19) . . . . ?
C6 C1 C2 N1 177.35(18) . . . . ?
N2 C1 C2 N1 -3.8(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
N1 C2 C3 C4 -178.6(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
N2 C1 C6 C5 -177.45(19) . . . . ?
N3 C7 C8 O3 -1.0(3) . . . . ?
C11 C7 C8 O3 178.12(19) . . . . ?
N3 C7 C8 N4 180.00(17) . . . . ?
C11 C7 C8 N4 -0.9(3) . . . . ?
O3 C8 N4 C9 178.98(18) . . . . ?
C7 C8 N4 C9 -2.0(3) . . . . ?
O3 C8 N4 C14 4.3(3) . . . . ?
C7 C8 N4 C14 -176.72(16) . . . . ?
C8 N4 C9 O4 -177.97(17) . . . . ?
C14 N4 C9 O4 -3.3(3) . . . . ?
C8 N4 C9 C10 2.3(3) . . . . ?
C14 N4 C9 C10 177.02(16) . . . . ?
O4 C9 C10 C11 -179.38(19) . . . . ?
N4 C9 C10 C11 0.3(3) . . . . ?
O4 C9 C10 C12 -0.2(3) . . . . ?
N4 C9 C10 C12 179.49(18) . . . . ?
C12 C10 C11 C7 177.84(19) . . . . ?
C9 C10 C11 C7 -3.0(3) . . . . ?
C12 C10 C11 C13 -2.2(3) . . . . ?
C9 C10 C11 C13 176.90(19) . . . . ?
N3 C7 C11 C10 -177.53(17) . . . . ?
C8 C7 C11 C10 3.3(3) . . . . ?
N3 C7 C11 C13 2.5(3) . . . . ?
C8 C7 C11 C13 -176.64(18) . . . . ?
C11 C10 C12 N5 -34(16) . . . . ?
C9 C10 C12 N5 147(16) . . . . ?
C9 N4 C14 C15 -98.6(2) . . . . ?
C8 N4 C14 C15 76.4(2) . . . . ?
N4 C14 C15 N6 54.9(2) . . . . ?
O5 C16 C17 C18 -55.7(3) . . . . ?
N6 C16 C17 C18 129.1(2) . . . . ?
O5 C16 C17 C22 116.6(3) . . . . ?
N6 C16 C17 C22 -58.6(3) . . . . ?
C22 C17 C18 C19 1.5(4) . . . . ?
C16 C17 C18 C19 173.9(2) . . . . ?
C17 C18 C19 C20 -2.4(4) . . . . ?
C18 C19 C20 C21 1.5(5) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C17 -1.0(5) . . . . ?
C18 C17 C22 C21 0.2(4) . . . . ?
C16 C17 C22 C21 -172.2(3) . . . . ?
C3 C2 N1 O1 11.4(3) . . . . ?
C1 C2 N1 O1 -167.4(3) . . . . ?
C3 C2 N1 O2 -168.6(2) . . . . ?
C1 C2 N1 O2 12.5(3) . . . . ?
C2 C1 N2 N3 -177.31(18) . . . . ?
C6 C1 N2 N3 1.5(3) . . . . ?
C1 N2 N3 C7 178.44(16) . . . . ?
C11 C7 N3 N2 179.43(17) . . . . ?
C8 C7 N3 N2 -1.4(3) . . . . ?
O5 C16 N6 C15 -3.3(3) . . . . ?
C17 C16 N6 C15 171.81(18) . . . . ?
O5 C16 N6 C23 161.6(2) . . . . ?
C17 C16 N6 C23 -23.3(3) . . . . ?
C14 C15 N6 C16 -90.3(2) . . . . ?
C14 C15 N6 C23 104.0(2) . . . . ?
C24 C23 N6 C16 127.5(3) . . . . ?
C24 C23 N6 C15 -67.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1060111'
_audit_update_record             
;
2015-04-17 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         'C20 H22 N6 O6'
_chemical_formula_sum            'C20 H22 N6 O6'
_chemical_formula_weight         442.44

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 0.0000 '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'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 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   Pna21
_symmetry_space_group_name_Hall  P2c-2n

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

_cell_length_a                   17.441(5)
_cell_length_b                   24.502(7)
_cell_length_c                   4.8317(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2064.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1022
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      19.5

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9893
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_process_details   'SADABS, BRUKER(2000)'

_exptl_special_details           
; 
The structure was solved by direct methods (BRUKER, 2000) and
successive difference Fourier syntheses.
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5015
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.31
_reflns_number_total             2592
_reflns_number_gt                1253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BRUKER 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0414P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         2592
_refine_ls_number_parameters     289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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
C1 C 0.6654(2) 0.47208(18) 0.6988(9) 0.0348(11) Uani 1 1 d . . .
C2 C 0.6131(3) 0.46165(19) 0.9136(9) 0.0362(11) Uani 1 1 d . . .
C3 C 0.5804(3) 0.50346(18) 1.0646(10) 0.0401(12) Uani 1 1 d . . .
H3 H 0.5466 0.4955 1.2077 0.048 Uiso 1 1 calc R . .
C4 C 0.5977(2) 0.5570(2) 1.0037(11) 0.0416(12) Uani 1 1 d . . .
C5 C 0.6483(3) 0.56830(19) 0.7906(10) 0.0459(13) Uani 1 1 d . . .
H5 H 0.6602 0.6043 0.7478 0.055 Uiso 1 1 calc R . .
C6 C 0.6816(2) 0.52614(19) 0.6401(10) 0.0417(12) Uani 1 1 d . . .
H6 H 0.7153 0.5344 0.4972 0.050 Uiso 1 1 calc R . .
C7 C 0.5790(3) 0.65138(19) 1.1148(14) 0.0651(17) Uani 1 1 d . . .
H7A H 0.5647 0.6605 0.9285 0.098 Uiso 1 1 calc R . .
H7B H 0.6328 0.6580 1.1401 0.098 Uiso 1 1 calc R . .
H7C H 0.5503 0.6735 1.2419 0.098 Uiso 1 1 calc R . .
C8 C 0.7865(2) 0.40222(17) 0.2226(10) 0.0351(11) Uani 1 1 d . . .
C9 C 0.7664(2) 0.34494(19) 0.2512(10) 0.0385(12) Uani 1 1 d . . .
C10 C 0.8545(2) 0.3221(2) -0.1288(11) 0.0399(12) Uani 1 1 d . . .
C11 C 0.8757(2) 0.3797(2) -0.1377(10) 0.0403(12) Uani 1 1 d . . .
C12 C 0.8441(2) 0.41866(17) 0.0228(10) 0.0376(11) Uani 1 1 d . . .
C13 C 0.9335(3) 0.3926(2) -0.3351(11) 0.0475(13) Uani 1 1 d . . .
C14 C 0.8682(3) 0.47709(18) 0.0050(12) 0.0550(14) Uani 1 1 d . . .
H14A H 0.9022 0.4818 -0.1494 0.083 Uiso 1 1 calc R . .
H14B H 0.8941 0.4873 0.1725 0.083 Uiso 1 1 calc R . .
H14C H 0.8238 0.4997 -0.0194 0.083 Uiso 1 1 calc R . .
C15 C 0.7799(3) 0.25073(18) 0.1095(10) 0.0445(13) Uani 1 1 d . . .
H15A H 0.7719 0.2421 0.3033 0.053 Uiso 1 1 calc R . .
H15B H 0.8206 0.2274 0.0402 0.053 Uiso 1 1 calc R . .
C16 C 0.7064(3) 0.23988(19) -0.0519(11) 0.0533(15) Uani 1 1 d . . .
H16A H 0.6738 0.2719 -0.0430 0.064 Uiso 1 1 calc R . .
H16B H 0.7191 0.2335 -0.2447 0.064 Uiso 1 1 calc R . .
C17 C 0.6812(3) 0.1432(2) -0.0384(11) 0.0494(14) Uani 1 1 d . . .
C18 C 0.6350(3) 0.09655(19) 0.0735(14) 0.0697(18) Uani 1 1 d . . .
H18A H 0.6488 0.0636 -0.0219 0.105 Uiso 1 1 calc R . .
H18B H 0.5814 0.1038 0.0465 0.105 Uiso 1 1 calc R . .
H18C H 0.6452 0.0924 0.2676 0.105 Uiso 1 1 calc R . .
C19 C 0.6057(3) 0.2052(2) 0.2716(12) 0.0605(16) Uani 1 1 d . . .
H19A H 0.5961 0.1725 0.3793 0.073 Uiso 1 1 calc R . .
H19B H 0.6250 0.2330 0.3961 0.073 Uiso 1 1 calc R . .
C20 C 0.5326(3) 0.2242(3) 0.1455(16) 0.090(2) Uani 1 1 d . . .
H20A H 0.5149 0.1975 0.0147 0.134 Uiso 1 1 calc R . .
H20B H 0.5410 0.2583 0.0526 0.134 Uiso 1 1 calc R . .
H20C H 0.4948 0.2290 0.2878 0.134 Uiso 1 1 calc R . .
N1 N 0.5904(2) 0.40633(16) 0.9911(9) 0.0442(11) Uani 1 1 d . . .
N2 N 0.7010(2) 0.43021(15) 0.5486(8) 0.0395(10) Uani 1 1 d . . .
H2 H 0.6882 0.3968 0.5763 0.047 Uiso 1 1 calc R . .
N3 N 0.7540(2) 0.44220(14) 0.3656(8) 0.0384(9) Uani 1 1 d . . .
N4 N 0.8026(2) 0.30783(14) 0.0820(8) 0.0376(10) Uani 1 1 d . . .
N5 N 0.9792(3) 0.40476(19) -0.4938(10) 0.0678(14) Uani 1 1 d . . .
N6 N 0.6648(2) 0.19324(16) 0.0552(9) 0.0473(11) Uani 1 1 d . . .
O1 O 0.56268(18) 0.59471(13) 1.1656(7) 0.0539(10) Uani 1 1 d . . .
O2 O 0.5495(2) 0.40026(14) 1.1940(9) 0.0646(11) Uani 1 1 d . . .
O3 O 0.61463(18) 0.36734(14) 0.8559(8) 0.0574(10) Uani 1 1 d . . .
O4 O 0.71947(18) 0.32940(12) 0.4260(7) 0.0457(9) Uani 1 1 d . . .
O5 O 0.87860(17) 0.28799(13) -0.2887(7) 0.0523(9) Uani 1 1 d . . .
O6 O 0.7324(2) 0.13583(15) -0.2071(9) 0.0755(13) Uani 1 1 d . . .


_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
C1 C6 1.384(6) . ?
C1 N2 1.402(5) . ?
C1 C2 1.404(6) . ?
C2 C3 1.381(6) . ?
C2 N1 1.461(6) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 O1 1.356(5) . ?
C4 C5 1.384(6) . ?
C5 C6 1.390(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.438(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N3 1.326(5) . ?
C8 C12 1.450(6) . ?
C8 C9 1.453(6) . ?
C9 O4 1.237(5) . ?
C9 N4 1.375(5) . ?
C10 O5 1.214(5) . ?
C10 N4 1.407(6) . ?
C10 C11 1.459(6) . ?
C11 C12 1.348(6) . ?
C11 C13 1.423(7) . ?
C12 C14 1.495(6) . ?
C13 N5 1.145(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N4 1.460(5) . ?
C15 C16 1.524(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N6 1.449(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O6 1.222(5) . ?
C17 N6 1.338(6) . ?
C17 C18 1.500(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.487(7) . ?
C19 N6 1.498(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 O2 1.221(5) . ?
N1 O3 1.232(5) . ?
N2 N3 1.313(5) . ?
N2 H2 0.8600 . ?

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
C6 C1 N2 120.2(4) . . ?
C6 C1 C2 117.3(4) . . ?
N2 C1 C2 122.5(4) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 N1 116.1(4) . . ?
C1 C2 N1 122.3(4) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
O1 C4 C3 115.3(5) . . ?
O1 C4 C5 125.5(5) . . ?
C3 C4 C5 119.3(4) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121.3(5) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C12 116.0(4) . . ?
N3 C8 C9 124.1(4) . . ?
C12 C8 C9 119.9(4) . . ?
O4 C9 N4 120.4(4) . . ?
O4 C9 C8 121.5(4) . . ?
N4 C9 C8 118.1(4) . . ?
O5 C10 N4 120.8(4) . . ?
O5 C10 C11 124.0(4) . . ?
N4 C10 C11 115.2(4) . . ?
C12 C11 C13 121.2(5) . . ?
C12 C11 C10 124.3(4) . . ?
C13 C11 C10 114.5(4) . . ?
C11 C12 C8 118.0(4) . . ?
C11 C12 C14 122.0(4) . . ?
C8 C12 C14 119.9(4) . . ?
N5 C13 C11 177.6(6) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 110.4(4) . . ?
N4 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N6 C16 C15 112.1(4) . . ?
N6 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N6 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
O6 C17 N6 121.2(5) . . ?
O6 C17 C18 121.3(5) . . ?
N6 C17 C18 117.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N6 111.4(5) . . ?
C20 C19 H19A 109.3 . . ?
N6 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N6 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 N1 O3 122.1(4) . . ?
O2 N1 C2 118.5(4) . . ?
O3 N1 C2 119.3(4) . . ?
N3 N2 C1 119.8(4) . . ?
N3 N2 H2 120.1 . . ?
C1 N2 H2 120.1 . . ?
N2 N3 C8 119.1(4) . . ?
C9 N4 C10 124.1(4) . . ?
C9 N4 C15 117.1(4) . . ?
C10 N4 C15 118.6(4) . . ?
C17 N6 C16 119.6(4) . . ?
C17 N6 C19 124.2(4) . . ?
C16 N6 C19 116.1(4) . . ?
C4 O1 C7 118.0(4) . . ?

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
C6 C1 C2 C3 -1.4(6) . . . . ?
N2 C1 C2 C3 178.0(4) . . . . ?
C6 C1 C2 N1 178.8(4) . . . . ?
N2 C1 C2 N1 -1.8(6) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
N1 C2 C3 C4 -179.2(4) . . . . ?
C2 C3 C4 O1 -179.7(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
O1 C4 C5 C6 179.3(4) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
N2 C1 C6 C5 -178.4(4) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
N3 C8 C9 O4 -4.1(7) . . . . ?
C12 C8 C9 O4 177.5(4) . . . . ?
N3 C8 C9 N4 177.5(4) . . . . ?
C12 C8 C9 N4 -0.9(6) . . . . ?
O5 C10 C11 C12 173.8(5) . . . . ?
N4 C10 C11 C12 -6.0(7) . . . . ?
O5 C10 C11 C13 -5.7(7) . . . . ?
N4 C10 C11 C13 174.5(4) . . . . ?
C13 C11 C12 C8 -178.9(4) . . . . ?
C10 C11 C12 C8 1.6(7) . . . . ?
C13 C11 C12 C14 -0.6(7) . . . . ?
C10 C11 C12 C14 179.9(4) . . . . ?
N3 C8 C12 C11 -176.5(4) . . . . ?
C9 C8 C12 C11 2.0(6) . . . . ?
N3 C8 C12 C14 5.1(6) . . . . ?
C9 C8 C12 C14 -176.3(4) . . . . ?
C12 C11 C13 N5 -21(13) . . . . ?
C10 C11 C13 N5 158(13) . . . . ?
N4 C15 C16 N6 -155.9(4) . . . . ?
C3 C2 N1 O2 -5.6(6) . . . . ?
C1 C2 N1 O2 174.2(4) . . . . ?
C3 C2 N1 O3 176.5(4) . . . . ?
C1 C2 N1 O3 -3.7(6) . . . . ?
C6 C1 N2 N3 4.9(6) . . . . ?
C2 C1 N2 N3 -174.4(4) . . . . ?
C1 N2 N3 C8 -179.1(4) . . . . ?
C12 C8 N3 N2 179.5(4) . . . . ?
C9 C8 N3 N2 1.0(6) . . . . ?
O4 C9 N4 C10 177.5(4) . . . . ?
C8 C9 N4 C10 -4.0(6) . . . . ?
O4 C9 N4 C15 3.1(6) . . . . ?
C8 C9 N4 C15 -178.4(4) . . . . ?
O5 C10 N4 C9 -172.6(4) . . . . ?
C11 C10 N4 C9 7.2(6) . . . . ?
O5 C10 N4 C15 1.7(6) . . . . ?
C11 C10 N4 C15 -178.4(4) . . . . ?
C16 C15 N4 C9 81.4(5) . . . . ?
C16 C15 N4 C10 -93.3(5) . . . . ?
O6 C17 N6 C16 2.2(7) . . . . ?
C18 C17 N6 C16 -178.4(5) . . . . ?
O6 C17 N6 C19 -176.9(5) . . . . ?
C18 C17 N6 C19 2.5(7) . . . . ?
C15 C16 N6 C17 -87.6(6) . . . . ?
C15 C16 N6 C19 91.5(5) . . . . ?
C20 C19 N6 C17 -99.5(6) . . . . ?
C20 C19 N6 C16 81.4(6) . . . . ?
C3 C4 O1 C7 179.3(4) . . . . ?
C5 C4 O1 C7 -0.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.31
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.047

#===END
