# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# 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_TPE

_audit_update_record             
;
2013-03-23 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N6'
_chemical_formula_sum            'C28 H22 N6'
_chemical_formula_weight         442.52

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4162(8)
_cell_length_b                   11.3223(8)
_cell_length_c                   11.4154(8)
_cell_angle_alpha                117.2250(10)
_cell_angle_beta                 102.7110(10)
_cell_angle_gamma                91.6070(10)
_cell_volume                     1154.87(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8865
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      123(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 ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21908
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.02
_reflns_number_total             4527
_reflns_number_gt                3806
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0691P)²+1.1797P] 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         4527
_refine_ls_number_parameters     311
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1637
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      1.003
_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
N1 N 0.6247(2) 0.5028(2) 0.1103(3) 0.0582(6) Uani 1 1 d . . .
N2 N 0.59615(19) 0.6050(2) 0.1697(2) 0.0431(5) Uani 1 1 d . . .
N3 N 0.5703(2) 0.7202(2) 0.2272(2) 0.0468(5) Uani 1 1 d . . .
N4 N -0.5020(7) 1.3833(6) 0.2551(6) 0.0624(14) Uani 0.445(8) 1 d PD A 1
N5 N -0.5080(8) 1.3497(7) 0.3525(7) 0.0624(14) Uani 0.445(8) 1 d PD A 1
N6 N -0.4722(7) 1.3584(6) 0.4583(6) 0.0624(14) Uani 0.445(8) 1 d PD A 1
N4A N -0.5136(5) 1.3657(5) 0.2927(6) 0.0675(13) Uani 0.555(8) 1 d PD A 2
N5A N -0.4484(7) 1.3542(5) 0.3999(6) 0.0675(13) Uani 0.555(8) 1 d PD A 2
N6A N -0.3713(6) 1.3753(4) 0.4981(5) 0.0675(13) Uani 0.555(8) 1 d PD A 2
C1 C 0.4948(2) 0.7415(2) 0.3289(2) 0.0393(5) Uani 1 1 d . . .
H1A H 0.5558 0.7901 0.4218 0.047 Uiso 1 1 calc R . .
H1B H 0.4574 0.6534 0.3152 0.047 Uiso 1 1 calc R . .
C2 C 0.3836(2) 0.8209(2) 0.3172(2) 0.0332(4) Uani 1 1 d . . .
C3 C 0.3178(2) 0.8132(2) 0.1937(2) 0.0370(5) Uani 1 1 d . . .
H3 H 0.3467 0.7608 0.1143 0.044 Uiso 1 1 calc R . .
C4 C 0.2103(2) 0.8812(2) 0.1849(2) 0.0373(5) Uani 1 1 d . . .
H4 H 0.1669 0.8749 0.0994 0.045 Uiso 1 1 calc R . .
C5 C 0.16506(19) 0.9584(2) 0.2989(2) 0.0311(4) Uani 1 1 d . . .
C6 C 0.2346(2) 0.9696(2) 0.4236(2) 0.0341(5) Uani 1 1 d . . .
H6 H 0.2082 1.0251 0.5039 0.041 Uiso 1 1 calc R . .
C7 C 0.3414(2) 0.9013(2) 0.4324(2) 0.0352(5) Uani 1 1 d . . .
H7 H 0.3864 0.9094 0.5183 0.042 Uiso 1 1 calc R . .
C8 C 0.04666(19) 1.0288(2) 0.2914(2) 0.0307(4) Uani 1 1 d . . .
C9 C 0.0621(2) 1.1700(2) 0.4018(2) 0.0347(5) Uani 1 1 d . . .
C10 C -0.0340(3) 1.2143(2) 0.4738(2) 0.0445(6) Uani 1 1 d . . .
H10 H -0.1100 1.1529 0.4532 0.053 Uiso 1 1 calc R . .
C11 C -0.0211(3) 1.3460(3) 0.5748(3) 0.0620(8) Uani 1 1 d . . .
H11 H -0.0883 1.3740 0.6220 0.074 Uiso 1 1 calc R . .
C12 C 0.0865(4) 1.4348(3) 0.6066(3) 0.0780(11) Uani 1 1 d . . .
H12 H 0.0942 1.5254 0.6746 0.094 Uiso 1 1 calc R . .
C13 C 0.1849(3) 1.3934(3) 0.5400(4) 0.0787(11) Uani 1 1 d . . .
H13 H 0.2615 1.4555 0.5640 0.094 Uiso 1 1 calc R . .
C14 C 0.1734(3) 1.2608(3) 0.4373(3) 0.0549(7) Uani 1 1 d . . .
H14 H 0.2421 1.2333 0.3921 0.066 Uiso 1 1 calc R . .
C15 C -0.06826(19) 0.9680(2) 0.1930(2) 0.0293(4) Uani 1 1 d . . .
C16 C -0.09469(18) 0.8218(2) 0.0907(2) 0.0306(4) Uani 1 1 d . . .
C17 C -0.0938(2) 0.7240(2) 0.1325(2) 0.0382(5) Uani 1 1 d . . .
H17 H -0.0710 0.7495 0.2270 0.046 Uiso 1 1 calc R . .
C18 C -0.1261(2) 0.5891(2) 0.0362(3) 0.0469(6) Uani 1 1 d . . .
H18 H -0.1256 0.5227 0.0653 0.056 Uiso 1 1 calc R . .
C19 C -0.1588(2) 0.5506(2) -0.1013(3) 0.0490(6) Uani 1 1 d . . .
H19 H -0.1811 0.4581 -0.1665 0.059 Uiso 1 1 calc R . .
C20 C -0.1592(2) 0.6467(2) -0.1442(2) 0.0436(6) Uani 1 1 d . . .
H20 H -0.1803 0.6203 -0.2389 0.052 Uiso 1 1 calc R . .
C21 C -0.12862(19) 0.7820(2) -0.0484(2) 0.0348(5) Uani 1 1 d . . .
H21 H -0.1309 0.8480 -0.0781 0.042 Uiso 1 1 calc R . .
C22 C -0.18414(19) 1.03974(19) 0.18010(19) 0.0280(4) Uani 1 1 d . . .
C23 C -0.3074(2) 0.9901(2) 0.1810(2) 0.0380(5) Uani 1 1 d . . .
H23 H -0.3174 0.9103 0.1884 0.046 Uiso 1 1 calc R . .
C24 C -0.4159(2) 1.0566(2) 0.1712(3) 0.0490(6) Uani 1 1 d . . .
H24 H -0.4989 1.0233 0.1747 0.059 Uiso 1 1 calc R . .
C25 C -0.4047(2) 1.1710(2) 0.1564(3) 0.0475(6) Uani 1 1 d . A .
C26 C -0.2828(2) 1.2190(2) 0.1533(2) 0.0386(5) Uani 1 1 d . . .
H26 H -0.2738 1.2970 0.1426 0.046 Uiso 1 1 calc R . .
C27 C -0.17362(19) 1.1546(2) 0.1657(2) 0.0304(4) Uani 1 1 d . . .
H27 H -0.0903 1.1895 0.1643 0.036 Uiso 1 1 calc R . .
C28 C -0.5212(3) 1.2455(3) 0.1493(4) 0.0809(12) Uani 1 1 d D . .
H28A H -0.5432 1.2441 0.0598 0.097 Uiso 0.445(8) 1 calc PR A 1
H28B H -0.5990 1.1963 0.1531 0.097 Uiso 0.445(8) 1 calc PR A 1
H28C H -0.6052 1.1836 0.1169 0.097 Uiso 0.555(8) 1 calc PR A 2
H28D H -0.5210 1.2794 0.0833 0.097 Uiso 0.555(8) 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
N1 N2 1.130(3) . ?
N2 N3 1.232(3) . ?
N3 C1 1.477(3) . ?
N4 N5 1.343(6) . ?
N4 C28 1.444(6) . ?
N5 N6 1.139(8) . ?
N4A N5A 1.327(7) . ?
N4A C28 1.560(5) . ?
N5A N6A 1.143(7) . ?
C1 C2 1.507(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.387(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 C8 1.495(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C15 1.350(3) . ?
C8 C9 1.491(3) . ?
C9 C14 1.382(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.350(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C22 1.492(3) . ?
C15 C16 1.498(3) . ?
C16 C17 1.391(3) . ?
C16 C21 1.393(3) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.387(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 C28 1.506(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?

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
N1 N2 N3 174.0(2) . . ?
N2 N3 C1 113.85(19) . . ?
N5 N4 C28 93.7(5) . . ?
N6 N5 N4 153.8(9) . . ?
N5A N4A C28 116.5(4) . . ?
N6A N5A N4A 161.0(7) . . ?
N3 C1 C2 111.37(18) . . ?
N3 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N3 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 118.33(19) . . ?
C3 C2 C1 122.19(19) . . ?
C7 C2 C1 119.44(19) . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 121.22(19) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.75(18) . . ?
C4 C5 C8 122.31(18) . . ?
C6 C5 C8 119.94(18) . . ?
C7 C6 C5 121.03(19) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.88(19) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C15 C8 C9 121.87(18) . . ?
C15 C8 C5 122.40(18) . . ?
C9 C8 C5 115.72(17) . . ?
C14 C9 C10 117.8(2) . . ?
C14 C9 C8 121.0(2) . . ?
C10 C9 C8 121.2(2) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.9(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C8 C15 C22 122.71(18) . . ?
C8 C15 C16 123.83(18) . . ?
C22 C15 C16 113.40(16) . . ?
C17 C16 C21 118.98(19) . . ?
C17 C16 C15 120.81(18) . . ?
C21 C16 C15 120.10(18) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 118.46(18) . . ?
C27 C22 C15 122.05(17) . . ?
C23 C22 C15 119.49(18) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 C28 120.2(3) . . ?
C24 C25 C28 121.0(2) . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.94(19) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
N4 C28 C25 115.7(3) . . ?
N4 C28 N4A 21.9(2) . . ?
C25 C28 N4A 110.5(3) . . ?
N4 C28 H28A 108.4 . . ?
C25 C28 H28A 108.4 . . ?
N4A C28 H28A 128.2 . . ?
N4 C28 H28B 108.4 . . ?
C25 C28 H28B 108.4 . . ?
N4A C28 H28B 91.4 . . ?
H28A C28 H28B 107.4 . . ?
N4 C28 H28C 122.8 . . ?
C25 C28 H28C 109.6 . . ?
N4A C28 H28C 109.6 . . ?
H28A C28 H28C 87.7 . . ?
H28B C28 H28C 20.9 . . ?
N4 C28 H28D 88.2 . . ?
C25 C28 H28D 109.6 . . ?
N4A C28 H28D 109.6 . . ?
H28A C28 H28D 22.9 . . ?
H28B C28 H28D 125.8 . . ?
H28C C28 H28D 108.1 . . ?

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
N1 N2 N3 C1 177(2) . . . . ?
C28 N4 N5 N6 134.2(13) . . . . ?
C28 N4A N5A N6A 119.2(16) . . . . ?
N2 N3 C1 C2 -136.2(2) . . . . ?
N3 C1 C2 C3 31.1(3) . . . . ?
N3 C1 C2 C7 -151.2(2) . . . . ?
C7 C2 C3 C4 -1.8(3) . . . . ?
C1 C2 C3 C4 176.0(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C3 C4 C5 C8 -177.9(2) . . . . ?
C4 C5 C6 C7 -2.9(3) . . . . ?
C8 C5 C6 C7 177.49(19) . . . . ?
C5 C6 C7 C2 0.9(3) . . . . ?
C3 C2 C7 C6 1.4(3) . . . . ?
C1 C2 C7 C6 -176.4(2) . . . . ?
C4 C5 C8 C15 45.9(3) . . . . ?
C6 C5 C8 C15 -134.5(2) . . . . ?
C4 C5 C8 C9 -135.6(2) . . . . ?
C6 C5 C8 C9 44.1(3) . . . . ?
C15 C8 C9 C14 -133.6(2) . . . . ?
C5 C8 C9 C14 47.9(3) . . . . ?
C15 C8 C9 C10 47.2(3) . . . . ?
C5 C8 C9 C10 -131.3(2) . . . . ?
C14 C9 C10 C11 2.0(3) . . . . ?
C8 C9 C10 C11 -178.8(2) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
C10 C9 C14 C13 -1.8(4) . . . . ?
C8 C9 C14 C13 179.1(2) . . . . ?
C12 C13 C14 C9 0.1(5) . . . . ?
C9 C8 C15 C22 5.1(3) . . . . ?
C5 C8 C15 C22 -176.45(18) . . . . ?
C9 C8 C15 C16 -171.89(19) . . . . ?
C5 C8 C15 C16 6.5(3) . . . . ?
C8 C15 C16 C17 61.1(3) . . . . ?
C22 C15 C16 C17 -116.2(2) . . . . ?
C8 C15 C16 C21 -122.8(2) . . . . ?
C22 C15 C16 C21 59.9(2) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
C15 C16 C17 C18 176.24(19) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C19 C20 C21 C16 1.4(3) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C15 C16 C21 C20 -177.08(18) . . . . ?
C8 C15 C22 C27 56.7(3) . . . . ?
C16 C15 C22 C27 -126.0(2) . . . . ?
C8 C15 C22 C23 -124.0(2) . . . . ?
C16 C15 C22 C23 53.4(2) . . . . ?
C27 C22 C23 C24 -1.6(3) . . . . ?
C15 C22 C23 C24 179.0(2) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C23 C24 C25 C28 -178.4(2) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C28 C25 C26 C27 177.2(2) . . . . ?
C25 C26 C27 C22 0.6(3) . . . . ?
C23 C22 C27 C26 0.4(3) . . . . ?
C15 C22 C27 C26 179.70(18) . . . . ?
N5 N4 C28 C25 -72.4(7) . . . . ?
N5 N4 C28 N4A 8.7(8) . . . . ?
C26 C25 C28 N4 -58.0(5) . . . . ?
C24 C25 C28 N4 119.5(4) . . . . ?
C26 C25 C28 N4A -81.1(4) . . . . ?
C24 C25 C28 N4A 96.4(4) . . . . ?
N5A N4A C28 N4 -134.3(13) . . . . ?
N5A N4A C28 C25 -26.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 968785'
