# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_au95

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 '(1'S,2'S,3S,7a'S)-1'-(4-nitrophenyl)-2'-(4-oxo-3-phenyl-3,4-
dihydroquinazolin-2-yl)-1',2',5',6',7',7a'-hexahydrospiro
[indoline-3,3'-pyrrolizin]-2-one' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H27 N5 O4'
_chemical_formula_sum            'C34 H27 N5 O4'
_chemical_formula_weight         569.61

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                   15.9316(13)
_cell_length_b                   11.8821(10)
_cell_length_c                   15.2579(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5740(10)
_cell_angle_gamma                90.00
_cell_volume                     2807.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5516
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.56

_exptl_crystal_description       rectangle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9570
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
; 
 Sheldrick,G.M.,(2003),University of gottingen,Germany  
;

_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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26396
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4927
_reflns_number_gt                4249
_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)+(0.0487P)²+0.6524P] 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         4927
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.16209(9) 0.02788(13) 0.01911(10) 0.0459(3) Uani 1 1 d . . .
C2 C 0.13938(9) -0.09064(13) 0.01469(10) 0.0456(3) Uani 1 1 d . . .
C3 C 0.07950(11) -0.13422(16) -0.05925(12) 0.0629(4) Uani 1 1 d . . .
H3 H 0.0541 -0.0873 -0.1069 0.075 Uiso 1 1 calc R . .
C4 C 0.05812(11) -0.24560(17) -0.06170(13) 0.0675(5) Uani 1 1 d . . .
H4 H 0.0185 -0.2744 -0.1113 0.081 Uiso 1 1 calc R . .
C5 C 0.09508(11) -0.31595(15) 0.00920(13) 0.0624(5) Uani 1 1 d . . .
H5 H 0.0793 -0.3914 0.0073 0.075 Uiso 1 1 calc R . .
C6 C 0.15468(10) -0.27524(13) 0.08209(11) 0.0535(4) Uani 1 1 d . . .
H6 H 0.1798 -0.3232 0.1291 0.064 Uiso 1 1 calc R . .
C7 C 0.17769(9) -0.16158(12) 0.08557(9) 0.0419(3) Uani 1 1 d . . .
C8 C 0.25411(8) -0.01655(11) 0.16705(9) 0.0372(3) Uani 1 1 d . . .
C9 C 0.23629(9) 0.18024(11) 0.11094(9) 0.0418(3) Uani 1 1 d . . .
C10 C 0.30790(10) 0.22545(13) 0.08871(10) 0.0513(4) Uani 1 1 d . . .
H10 H 0.3475 0.1792 0.0700 0.062 Uiso 1 1 calc R . .
C11 C 0.32034(12) 0.34074(15) 0.09461(12) 0.0637(5) Uani 1 1 d . . .
H11 H 0.3689 0.3722 0.0804 0.076 Uiso 1 1 calc R . .
C12 C 0.26192(14) 0.40824(15) 0.12113(14) 0.0758(6) Uani 1 1 d . . .
H12 H 0.2696 0.4859 0.1229 0.091 Uiso 1 1 calc R . .
C13 C 0.19178(14) 0.36220(17) 0.14520(17) 0.0876(7) Uani 1 1 d . . .
H13 H 0.1530 0.4085 0.1651 0.105 Uiso 1 1 calc R . .
C14 C 0.17848(12) 0.24760(15) 0.14013(14) 0.0668(5) Uani 1 1 d . . .
H14 H 0.1308 0.2163 0.1563 0.080 Uiso 1 1 calc R . .
C15 C 0.31335(8) 0.02693(11) 0.25208(9) 0.0381(3) Uani 1 1 d . . .
H15 H 0.3367 0.0998 0.2392 0.046 Uiso 1 1 calc R . .
C16 C 0.38902(9) -0.05432(12) 0.28760(9) 0.0414(3) Uani 1 1 d . . .
H16 H 0.3696 -0.1302 0.2671 0.050 Uiso 1 1 calc R . .
C17 C 0.46661(9) -0.02762(12) 0.25121(10) 0.0439(3) Uani 1 1 d . . .
C18 C 0.48809(11) -0.09639(14) 0.18658(12) 0.0608(4) Uani 1 1 d . . .
H18 H 0.4544 -0.1593 0.1664 0.073 Uiso 1 1 calc R . .
C19 C 0.55854(13) -0.07348(15) 0.15142(14) 0.0738(5) Uani 1 1 d . . .
H19 H 0.5719 -0.1194 0.1072 0.089 Uiso 1 1 calc R . .
C20 C 0.60831(11) 0.01819(14) 0.18307(13) 0.0633(5) Uani 1 1 d . . .
C21 C 0.58891(10) 0.08995(14) 0.24619(12) 0.0581(4) Uani 1 1 d . . .
H21 H 0.6233 0.1523 0.2663 0.070 Uiso 1 1 calc R . .
C22 C 0.51715(10) 0.06700(13) 0.27882(11) 0.0516(4) Uani 1 1 d . . .
H22 H 0.5022 0.1159 0.3203 0.062 Uiso 1 1 calc R . .
C23 C 0.40219(9) -0.05159(12) 0.39129(9) 0.0453(3) Uani 1 1 d . . .
H23 H 0.4410 0.0100 0.4173 0.054 Uiso 1 1 calc R . .
C24 C 0.43273(11) -0.16334(14) 0.43963(11) 0.0589(4) Uani 1 1 d . . .
H24A H 0.4468 -0.2178 0.3979 0.071 Uiso 1 1 calc R . .
H24B H 0.4832 -0.1516 0.4886 0.071 Uiso 1 1 calc R . .
C25 C 0.35650(12) -0.20317(16) 0.47542(13) 0.0699(5) Uani 1 1 d . . .
H25A H 0.3508 -0.2844 0.4715 0.084 Uiso 1 1 calc R . .
H25B H 0.3626 -0.1802 0.5376 0.084 Uiso 1 1 calc R . .
C26 C 0.28015(11) -0.14600(14) 0.41426(12) 0.0601(4) Uani 1 1 d . . .
H26A H 0.2636 -0.1831 0.3561 0.072 Uiso 1 1 calc R . .
H26B H 0.2308 -0.1433 0.4413 0.072 Uiso 1 1 calc R . .
C27 C 0.26892(9) 0.04172(11) 0.33437(9) 0.0405(3) Uani 1 1 d . . .
C28 C 0.17124(9) 0.03700(12) 0.31730(9) 0.0424(3) Uani 1 1 d . . .
C29 C 0.11118(9) -0.04365(13) 0.27989(10) 0.0482(4) Uani 1 1 d . . .
H29 H 0.1288 -0.1119 0.2603 0.058 Uiso 1 1 calc R . .
C30 C 0.02426(10) -0.02160(15) 0.27190(11) 0.0573(4) Uani 1 1 d . . .
H30 H -0.0167 -0.0750 0.2458 0.069 Uiso 1 1 calc R . .
C31 C -0.00210(11) 0.07852(16) 0.30223(12) 0.0630(5) Uani 1 1 d . . .
H31 H -0.0607 0.0914 0.2966 0.076 Uiso 1 1 calc R . .
C32 C 0.05676(11) 0.16011(15) 0.34078(12) 0.0598(4) Uani 1 1 d . . .
H32 H 0.0389 0.2273 0.3619 0.072 Uiso 1 1 calc R . .
C33 C 0.14285(10) 0.13828(13) 0.34679(10) 0.0472(3) Uani 1 1 d . . .
C34 C 0.28828(10) 0.16226(12) 0.37241(9) 0.0452(3) Uani 1 1 d . . .
H5N H 0.2086(11) 0.2738(15) 0.4024(12) 0.063(5) Uiso 1 1 d . . .
N1 N 0.21839(7) 0.06082(9) 0.10058(7) 0.0401(3) Uani 1 1 d . . .
N2 N 0.23775(7) -0.12253(10) 0.16065(7) 0.0429(3) Uani 1 1 d . . .
N3 N 0.68688(14) 0.03833(16) 0.15084(17) 0.0927(6) Uani 1 1 d . . .
N4 N 0.31543(8) -0.03306(10) 0.40650(8) 0.0447(3) Uani 1 1 d . . .
N5 N 0.21278(9) 0.20932(12) 0.37917(9) 0.0524(3) Uani 1 1 d . . .
O1 O 0.13546(8) 0.09713(10) -0.03991(7) 0.0642(3) Uani 1 1 d . . .
O2 O 0.69115(15) -0.00625(17) 0.08001(18) 0.1507(10) Uani 1 1 d . . .
O3 O 0.74260(11) 0.09980(16) 0.19557(15) 0.1127(6) Uani 1 1 d . . .
O4 O 0.35956(7) 0.20471(9) 0.39372(8) 0.0577(3) 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 O1 1.2202(17) . ?
C1 N1 1.4069(18) . ?
C1 C2 1.452(2) . ?
C2 C7 1.394(2) . ?
C2 C3 1.395(2) . ?
C3 C4 1.365(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(2) . ?
C6 H6 0.9300 . ?
C7 N2 1.3888(17) . ?
C8 N2 1.2850(17) . ?
C8 N1 1.3881(17) . ?
C8 C15 1.5053(18) . ?
C9 C14 1.371(2) . ?
C9 C10 1.374(2) . ?
C9 N1 1.4486(18) . ?
C10 C11 1.384(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.5402(18) . ?
C15 C27 1.5893(19) . ?
C15 H15 0.9800 . ?
C16 C17 1.503(2) . ?
C16 C23 1.547(2) . ?
C16 H16 0.9800 . ?
C17 C18 1.384(2) . ?
C17 C22 1.389(2) . ?
C18 C19 1.380(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(3) . ?
C20 N3 1.468(2) . ?
C21 C22 1.377(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N4 1.4708(18) . ?
C23 C24 1.541(2) . ?
C23 H23 0.9800 . ?
C24 C25 1.519(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.510(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N4 1.470(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N4 1.4721(18) . ?
C27 C28 1.5173(19) . ?
C27 C34 1.5490(19) . ?
C28 C29 1.380(2) . ?
C28 C33 1.397(2) . ?
C29 C30 1.386(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(2) . ?
C32 H32 0.9300 . ?
C33 N5 1.393(2) . ?
C34 O4 1.2150(17) . ?
C34 N5 1.352(2) . ?
N3 O2 1.220(3) . ?
N3 O3 1.226(3) . ?
N5 H5N 0.853(18) . ?

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
O1 C1 N1 120.24(14) . . ?
O1 C1 C2 125.47(14) . . ?
N1 C1 C2 114.28(12) . . ?
C7 C2 C3 119.66(15) . . ?
C7 C2 C1 119.45(13) . . ?
C3 C2 C1 120.89(15) . . ?
C4 C3 C2 120.07(17) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.42(16) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.52(16) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.86(16) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N2 C7 C2 121.97(13) . . ?
N2 C7 C6 118.57(13) . . ?
C2 C7 C6 119.46(13) . . ?
N2 C8 N1 123.54(12) . . ?
N2 C8 C15 118.48(12) . . ?
N1 C8 C15 117.97(11) . . ?
C14 C9 C10 120.80(15) . . ?
C14 C9 N1 118.51(13) . . ?
C10 C9 N1 120.64(13) . . ?
C9 C10 C11 119.04(16) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.36(17) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.18(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.27(19) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.29(17) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C8 C15 C16 111.64(11) . . ?
C8 C15 C27 114.42(11) . . ?
C16 C15 C27 104.38(10) . . ?
C8 C15 H15 108.7 . . ?
C16 C15 H15 108.7 . . ?
C27 C15 H15 108.7 . . ?
C17 C16 C15 112.42(11) . . ?
C17 C16 C23 116.59(11) . . ?
C15 C16 C23 104.71(11) . . ?
C17 C16 H16 107.6 . . ?
C15 C16 H16 107.6 . . ?
C23 C16 H16 107.6 . . ?
C18 C17 C22 118.11(14) . . ?
C18 C17 C16 120.06(14) . . ?
C22 C17 C16 121.81(13) . . ?
C19 C18 C17 121.34(16) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 118.50(16) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 122.32(16) . . ?
C19 C20 N3 118.75(17) . . ?
C21 C20 N3 118.89(18) . . ?
C20 C21 C22 118.21(16) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C21 C22 C17 121.45(15) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
N4 C23 C24 104.85(12) . . ?
N4 C23 C16 104.93(11) . . ?
C24 C23 C16 115.04(12) . . ?
N4 C23 H23 110.6 . . ?
C24 C23 H23 110.6 . . ?
C16 C23 H23 110.6 . . ?
C25 C24 C23 104.54(13) . . ?
C25 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C26 C25 C24 103.52(13) . . ?
C26 C25 H25A 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
N4 C26 C25 101.11(13) . . ?
N4 C26 H26A 111.6 . . ?
C25 C26 H26A 111.6 . . ?
N4 C26 H26B 111.6 . . ?
C25 C26 H26B 111.6 . . ?
H26A C26 H26B 109.4 . . ?
N4 C27 C28 114.97(11) . . ?
N4 C27 C34 104.89(11) . . ?
C28 C27 C34 101.80(11) . . ?
N4 C27 C15 106.53(11) . . ?
C28 C27 C15 119.30(11) . . ?
C34 C27 C15 108.17(11) . . ?
C29 C28 C33 119.09(13) . . ?
C29 C28 C27 132.88(13) . . ?
C33 C28 C27 108.03(12) . . ?
C28 C29 C30 119.12(15) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.72(16) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 121.29(15) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 117.53(16) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C32 C33 N5 127.63(15) . . ?
C32 C33 C28 122.24(15) . . ?
N5 C33 C28 110.12(13) . . ?
O4 C34 N5 126.89(14) . . ?
O4 C34 C27 125.13(14) . . ?
N5 C34 C27 107.96(13) . . ?
C8 N1 C1 121.89(12) . . ?
C8 N1 C9 122.18(11) . . ?
C1 N1 C9 115.93(11) . . ?
C8 N2 C7 118.57(12) . . ?
O2 N3 O3 124.6(2) . . ?
O2 N3 C20 117.1(2) . . ?
O3 N3 C20 118.3(2) . . ?
C26 N4 C23 105.50(12) . . ?
C26 N4 C27 118.44(11) . . ?
C23 N4 C27 107.41(11) . . ?
C34 N5 C33 111.98(13) . . ?
C34 N5 H5N 124.1(12) . . ?
C33 N5 H5N 123.9(12) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.028
_database_code_depnum_ccdc_archive 'CCDC 994872'
