# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_130527
_audit_block_doi                 10.5517/cc13h4qg
_database_code_depnum_ccdc_archive 'CCDC 1027455'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 N4 O3'
_chemical_formula_weight         360.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_hall  '-P 2yn'

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                   14.1926(3)
_cell_length_b                   7.2123(2)
_cell_length_c                   34.1402(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.900(2)
_cell_angle_gamma                90.00
_cell_volume                     3452.56(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5434
_cell_measurement_theta_min      3.2207
_cell_measurement_theta_max      64.1168

_exptl_crystal_description       Lump
_exptl_crystal_colour            'Pale Orange'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8180
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus tube'
_diffrn_radiation_monochromator  'montel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            18171
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         65.78
_reflns_number_total             5703
_reflns_number_gt                3550
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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)+(0.0669P)²+1.7956P] 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_number_reflns         5703
_refine_ls_number_parameters     526
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.9412(2) 0.3209(5) 0.07309(9) 0.0522(8) Uani 1 1 d . . .
C2 C 0.8917(2) 0.3084(5) 0.03361(9) 0.0536(8) Uani 1 1 d . . .
C3 C 0.9112(3) 0.2877(6) -0.00478(10) 0.0685(10) Uani 1 1 d . . .
H3 H 0.9756 0.2789 -0.0091 0.082 Uiso 1 1 calc R . .
C4 C 0.7510(2) 0.2956(5) -0.02809(9) 0.0635(9) Uani 1 1 d . . .
C5 C 0.7950(2) 0.3225(4) 0.03692(9) 0.0522(8) Uani 1 1 d . . .
C6 C 0.6810(3) 0.2821(7) -0.06521(10) 0.0897(14) Uani 1 1 d . . .
H6A H 0.6923 0.3853 -0.0830 0.108 Uiso 1 1 calc R . .
H6B H 0.6918 0.1645 -0.0788 0.108 Uiso 1 1 calc R . .
C7 C 0.5249(3) 0.2246(9) -0.08849(14) 0.1092(18) Uani 1 1 d . . .
H7 H 0.4593 0.2264 -0.0857 0.131 Uiso 1 1 calc R . .
C8 C 1.0439(2) 0.3146(5) 0.08789(9) 0.0566(8) Uani 1 1 d . . .
C9 C 1.0805(2) 0.3923(5) 0.12425(10) 0.0629(9) Uani 1 1 d . . .
H9 H 1.0384 0.4487 0.1398 0.075 Uiso 1 1 calc R . .
C10 C 1.1766(3) 0.3888(6) 0.13811(11) 0.0723(10) Uani 1 1 d . . .
H10 H 1.2003 0.4423 0.1631 0.087 Uiso 1 1 calc R . .
C11 C 1.2386(3) 0.3088(6) 0.11611(12) 0.0785(11) Uani 1 1 d . . .
H11 H 1.3051 0.3076 0.1257 0.094 Uiso 1 1 calc R . .
C12 C 1.2038(3) 0.2302(7) 0.08005(12) 0.0841(12) Uani 1 1 d . . .
H12 H 1.2465 0.1737 0.0648 0.101 Uiso 1 1 calc R . .
C13 C 1.1068(2) 0.2328(6) 0.06574(10) 0.0729(11) Uani 1 1 d . . .
H13 H 1.0835 0.1785 0.0408 0.087 Uiso 1 1 calc R . .
C14 C 0.7088(2) 0.3568(5) 0.09625(8) 0.0499(7) Uani 1 1 d . . .
C15 C 0.6218(2) 0.2822(5) 0.07986(9) 0.0627(9) Uani 1 1 d . . .
H15 H 0.6144 0.2247 0.0545 0.075 Uiso 1 1 calc R . .
C16 C 0.5459(2) 0.2919(5) 0.10050(9) 0.0631(9) Uani 1 1 d . . .
H16 H 0.4860 0.2407 0.0894 0.076 Uiso 1 1 calc R . .
C17 C 0.5563(2) 0.3757(5) 0.13734(9) 0.0559(8) Uani 1 1 d . . .
C18 C 0.6427(2) 0.4506(5) 0.15362(9) 0.0558(8) Uani 1 1 d . . .
H18 H 0.6500 0.5088 0.1789 0.067 Uiso 1 1 calc R . .
C19 C 0.7186(2) 0.4404(5) 0.13283(8) 0.0537(8) Uani 1 1 d . . .
H19 H 0.7784 0.4918 0.1440 0.064 Uiso 1 1 calc R . .
C20 C 0.4806(3) 0.4587(7) 0.19257(11) 0.0863(13) Uani 1 1 d . . .
H20A H 0.5276 0.3943 0.2119 0.129 Uiso 1 1 calc R . .
H20B H 0.4178 0.4521 0.2011 0.129 Uiso 1 1 calc R . .
H20C H 0.4993 0.5888 0.1907 0.129 Uiso 1 1 calc R . .
C21 C 1.0094(2) 0.8433(4) 0.16884(9) 0.0511(7) Uani 1 1 d . A .
C22 C 0.9619(2) 0.8440(4) 0.12877(9) 0.0509(7) Uani 1 1 d . A .
C23 C 0.9845(2) 0.8232(5) 0.09091(9) 0.0611(9) Uani 1 1 d . . .
H23 H 1.0493 0.8113 0.0874 0.073 Uiso 1 1 calc R . .
C24 C 0.8252(2) 0.8375(5) 0.06597(9) 0.0559(8) Uani 1 1 d . . .
C25 C 0.8654(2) 0.8589(4) 0.13135(8) 0.0488(7) Uani 1 1 d . . .
C28 C 1.1113(2) 0.8291(5) 0.18465(9) 0.0552(8) Uani 1 1 d . . .
C29 C 1.1412(2) 0.7508(5) 0.22152(10) 0.0621(9) Uani 1 1 d . . .
H29 H 1.0954 0.7056 0.2367 0.075 Uiso 1 1 calc R . .
C30 C 1.2375(3) 0.7383(6) 0.23628(11) 0.0731(10) Uani 1 1 d . . .
H30 H 1.2578 0.6859 0.2617 0.088 Uiso 1 1 calc R . .
C31 C 1.3036(3) 0.8015(6) 0.21413(13) 0.0801(12) Uani 1 1 d . . .
H31 H 1.3697 0.7927 0.2243 0.096 Uiso 1 1 calc R . .
C32 C 1.2748(3) 0.8777(7) 0.17727(13) 0.0833(12) Uani 1 1 d . . .
H32 H 1.3209 0.9205 0.1619 0.100 Uiso 1 1 calc R . .
C33 C 1.1789(2) 0.8919(6) 0.16258(11) 0.0691(10) Uani 1 1 d . . .
H33 H 1.1591 0.9451 0.1372 0.083 Uiso 1 1 calc R . .
C34 C 0.7750(2) 0.8738(4) 0.18962(8) 0.0464(7) Uani 1 1 d . . .
C35 C 0.6909(2) 0.9534(5) 0.17148(8) 0.0531(8) Uani 1 1 d . A .
H35 H 0.6864 1.0031 0.1455 0.064 Uiso 1 1 calc R . .
C36 C 0.6136(2) 0.9600(5) 0.19144(8) 0.0527(8) Uani 1 1 d . . .
H36 H 0.5554 1.0136 0.1791 0.063 Uiso 1 1 calc R A .
C37 C 0.6206(2) 0.8886(4) 0.22952(8) 0.0501(7) Uani 1 1 d . A .
C38 C 0.7041(2) 0.8084(5) 0.24724(9) 0.0544(8) Uani 1 1 d . . .
H38 H 0.7086 0.7583 0.2732 0.065 Uiso 1 1 calc R A .
C39 C 0.7814(2) 0.8005(4) 0.22743(8) 0.0520(8) Uani 1 1 d . A .
H39 H 0.8392 0.7448 0.2397 0.062 Uiso 1 1 calc R . .
C40 C 0.5413(3) 0.8379(7) 0.28537(10) 0.0821(12) Uani 1 1 d . A .
H40A H 0.5559 0.7050 0.2859 0.123 Uiso 1 1 calc R . .
H40B H 0.4789 0.8575 0.2936 0.123 Uiso 1 1 calc R . .
H40C H 0.5904 0.9035 0.3036 0.123 Uiso 1 1 calc R . .
N1 N 0.78948(16) 0.3429(4) 0.07618(7) 0.0514(6) Uani 1 1 d . . .
N2 N 0.87941(17) 0.3423(4) 0.09812(7) 0.0566(7) Uani 1 1 d . . .
N3 N 0.8417(2) 0.2799(5) -0.03538(8) 0.0754(9) Uani 1 1 d . . .
N4 N 0.72224(18) 0.3189(4) 0.00665(7) 0.0572(7) Uani 1 1 d . . .
N5 N 0.85698(17) 0.8666(4) 0.17029(7) 0.0506(6) Uani 1 1 d . A .
N6 N 0.94586(17) 0.8557(4) 0.19327(7) 0.0536(6) Uani 1 1 d . . .
N7 N 0.9163(2) 0.8197(4) 0.05944(7) 0.0629(7) Uani 1 1 d . A .
N8 N 0.79392(17) 0.8580(4) 0.10035(7) 0.0544(7) Uani 1 1 d . A .
O1 O 0.58557(18) 0.2883(4) -0.05876(7) 0.0815(8) Uani 1 1 d . . .
O2 O 0.5442(3) 0.1660(7) -0.11805(10) 0.1376(15) Uani 1 1 d . . .
O3 O 0.47621(15) 0.3738(4) 0.15524(7) 0.0748(7) Uani 1 1 d . . .
O6 O 0.53950(15) 0.9068(4) 0.24650(6) 0.0651(6) Uani 1 1 d . . .
O4 O 0.6612(5) 0.8303(18) 0.0360(2) 0.082(2) Uani 0.454(11) 1 d PDU A 1
O5 O 0.6063(13) 0.8768(19) -0.0266(4) 0.089(3) Uani 0.454(11) 1 d PDU A 1
C26 C 0.7538(11) 0.821(5) 0.0274(8) 0.073(3) Uani 0.454(11) 1 d PDU A 1
H26A H 0.7645 0.9220 0.0090 0.087 Uiso 0.454(11) 1 calc PR A 1
H26B H 0.7633 0.7010 0.0143 0.087 Uiso 0.454(11) 1 calc PR A 1
C27 C 0.5920(8) 0.850(2) 0.0042(3) 0.085(2) Uani 0.454(11) 1 d PDU A 1
H27 H 0.5275 0.8400 0.0083 0.102 Uiso 0.454(11) 1 calc PR A 1
O4' O 0.6769(5) 0.7279(13) 0.0335(2) 0.0880(19) Uani 0.546(11) 1 d PDU A 2
O5' O 0.6014(13) 0.805(2) -0.0238(3) 0.123(4) Uani 0.546(11) 1 d PDU A 2
C26' C 0.7552(10) 0.841(4) 0.0299(7) 0.069(2) Uani 0.546(11) 1 d PDU A 2
H26C H 0.7332 0.9696 0.0242 0.083 Uiso 0.546(11) 1 calc PR A 2
H26D H 0.7855 0.7971 0.0073 0.083 Uiso 0.546(11) 1 calc PR A 2
C27' C 0.6046(7) 0.7306(19) 0.0046(3) 0.091(2) Uani 0.546(11) 1 d PDU A 2
H27' H 0.5496 0.6621 0.0085 0.110 Uiso 0.546(11) 1 calc PR A 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
C1 N2 1.325(4) . ?
C1 C2 1.423(4) . ?
C1 C8 1.468(4) . ?
C2 C3 1.389(4) . ?
C2 C5 1.398(4) . ?
C3 N3 1.322(4) . ?
C3 H3 0.9500 . ?
C4 N4 1.323(4) . ?
C4 N3 1.354(4) . ?
C4 C6 1.487(5) . ?
C5 N4 1.344(4) . ?
C5 N1 1.363(4) . ?
C6 O1 1.406(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O2 1.165(5) . ?
C7 O1 1.309(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(4) . ?
C8 C13 1.388(4) . ?
C9 C10 1.373(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.374(4) . ?
C14 C15 1.384(4) . ?
C14 N1 1.425(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 O3 1.371(4) . ?
C17 C18 1.376(4) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O3 1.406(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N6 1.323(4) . ?
C21 C22 1.429(4) . ?
C21 C28 1.467(4) . ?
C22 C23 1.387(4) . ?
C22 C25 1.390(4) . ?
C23 N7 1.330(4) . ?
C23 H23 0.9500 . ?
C24 N8 1.326(4) . ?
C24 N7 1.352(4) . ?
C24 C26' 1.46(2) . ?
C24 C26 1.54(3) . ?
C25 N8 1.348(4) . ?
C25 N5 1.354(3) . ?
C28 C33 1.384(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.382(4) . ?
C34 C39 1.385(4) . ?
C34 N5 1.424(4) . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 O6 1.372(3) . ?
C37 C38 1.373(4) . ?
C38 C39 1.376(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O6 1.413(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 N2 1.376(3) . ?
N5 N6 1.381(3) . ?
O4 C27 1.353(10) . ?
O4 C26 1.394(15) . ?
O5 C27 1.117(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
O4' C27' 1.310(8) . ?
O4' C26' 1.399(13) . ?
O5' C27' 1.102(10) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' H27' 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
N2 C1 C2 109.9(3) . . ?
N2 C1 C8 120.2(3) . . ?
C2 C1 C8 130.0(3) . . ?
C3 C2 C5 115.2(3) . . ?
C3 C2 C1 139.4(3) . . ?
C5 C2 C1 105.4(3) . . ?
N3 C3 C2 121.1(3) . . ?
N3 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
N4 C4 N3 127.5(3) . . ?
N4 C4 C6 120.9(3) . . ?
N3 C4 C6 111.5(3) . . ?
N4 C5 N1 127.2(3) . . ?
N4 C5 C2 125.7(3) . . ?
N1 C5 C2 107.1(3) . . ?
O1 C6 C4 113.4(3) . . ?
O1 C6 H6A 108.9 . . ?
C4 C6 H6A 108.9 . . ?
O1 C6 H6B 108.9 . . ?
C4 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 O1 125.8(5) . . ?
O2 C7 H7 117.1 . . ?
O1 C7 H7 117.1 . . ?
C9 C8 C13 118.4(3) . . ?
C9 C8 C1 120.7(3) . . ?
C13 C8 C1 120.9(3) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C19 C14 C15 119.7(3) . . ?
C19 C14 N1 119.5(3) . . ?
C15 C14 N1 120.8(3) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
O3 C17 C18 124.9(3) . . ?
O3 C17 C16 115.0(3) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 120.9(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C22 109.6(3) . . ?
N6 C21 C28 120.2(3) . . ?
C22 C21 C28 130.2(3) . . ?
C23 C22 C25 116.1(3) . . ?
C23 C22 C21 138.5(3) . . ?
C25 C22 C21 105.3(3) . . ?
N7 C23 C22 120.7(3) . . ?
N7 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
N8 C24 N7 128.1(3) . . ?
N8 C24 C26' 117.9(7) . . ?
N7 C24 C26' 114.0(7) . . ?
N8 C24 C26 120.0(8) . . ?
N7 C24 C26 111.8(8) . . ?
C26' C24 C26 6(2) . . ?
N8 C25 N5 127.0(3) . . ?
N8 C25 C22 125.4(3) . . ?
N5 C25 C22 107.6(2) . . ?
C33 C28 C29 119.2(3) . . ?
C33 C28 C21 120.2(3) . . ?
C29 C28 C21 120.6(3) . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C35 C34 C39 120.2(3) . . ?
C35 C34 N5 121.2(3) . . ?
C39 C34 N5 118.5(2) . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
O6 C37 C38 125.3(3) . . ?
O6 C37 C36 114.7(3) . . ?
C38 C37 C36 120.1(3) . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 N1 N2 110.2(2) . . ?
C5 N1 C14 130.8(2) . . ?
N2 N1 C14 119.0(2) . . ?
C1 N2 N1 107.5(2) . . ?
C3 N3 C4 117.8(3) . . ?
C4 N4 C5 112.6(3) . . ?
C25 N5 N6 110.1(2) . . ?
C25 N5 C34 131.2(2) . . ?
N6 N5 C34 118.6(2) . . ?
C21 N6 N5 107.3(2) . . ?
C23 N7 C24 117.4(3) . . ?
C24 N8 C25 112.4(3) . . ?
C7 O1 C6 113.7(3) . . ?
C17 O3 C20 118.4(3) . . ?
C37 O6 C40 117.9(2) . . ?
C27 O4 C26 115.2(13) . . ?
O4 C26 C24 109.4(18) . . ?
O4 C26 H26A 109.8 . . ?
C24 C26 H26A 109.8 . . ?
O4 C26 H26B 109.8 . . ?
C24 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
O5 C27 O4 123.9(13) . . ?
O5 C27 H27 118.0 . . ?
O4 C27 H27 118.0 . . ?
C27' O4' C26' 117.7(11) . . ?
O4' C26' C24 111.2(15) . . ?
O4' C26' H26C 109.4 . . ?
C24 C26' H26C 109.4 . . ?
O4' C26' H26D 109.4 . . ?
C24 C26' H26D 109.4 . . ?
H26C C26' H26D 108.0 . . ?
O5' C27' O4' 126.3(11) . . ?
O5' C27' H27' 116.8 . . ?
O4' C27' H27' 116.8 . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        65.78
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.042
