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

 
data_red
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C26 H14 N6 O6'
_chemical_formula_sum
 'C26 H14 N6 O6'
_chemical_formula_weight          506.43
 
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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.1387(7)
_cell_length_b                    10.1108(9)
_cell_length_c                    16.5691(15)
_cell_angle_alpha                 96.538(5)
_cell_angle_beta                  97.798(5)
_cell_angle_gamma                 107.518(5)
_cell_volume                      1270.81(19)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     6192
_cell_measurement_theta_min       2.52
_cell_measurement_theta_max       27.26
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.21
_exptl_crystal_size_min           0.17
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.324
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              628
_exptl_absorpt_coefficient_mu     0.098
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296(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 APEX-II CCD'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             22954
_diffrn_reflns_av_R_equivalents   0.0349
_diffrn_reflns_av_sigmaI/netI     0.0344
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.26
_diffrn_reflns_theta_max          26.00
_reflns_number_total              4997
_reflns_number_gt                 3859
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_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)+(0.0761P)²+1.2418P] 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          4997
_refine_ls_number_parameters      351
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0684
_refine_ls_R_factor_gt            0.0547
_refine_ls_wR_factor_ref          0.1675
_refine_ls_wR_factor_gt           0.1595
_refine_ls_goodness_of_fit_ref    1.076
_refine_ls_restrained_S_all       1.076
_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
C1A C 0.8908(5) 0.6234(3) 0.46374(18) 0.0412(8) Uani 1 1 d . . .
H1A H 0.8269 0.5896 0.4105 0.049 Uiso 1 1 calc R . .
C2A C 0.8188(4) 0.5670(3) 0.52845(17) 0.0339(6) Uani 1 1 d . . .
H2A H 0.7091 0.4987 0.5185 0.041 Uiso 1 1 calc R . .
C3A C 0.9117(4) 0.6136(3) 0.60720(17) 0.0310(6) Uani 1 1 d . . .
C4A C 1.0763(5) 0.7138(3) 0.6188(2) 0.0502(9) Uani 1 1 d . . .
H4A H 1.1442 0.7455 0.6713 0.060 Uiso 1 1 calc R . .
C5A C 1.1378(6) 0.7655(3) 0.5515(2) 0.0636(12) Uani 1 1 d . . .
H5A H 1.2479 0.8331 0.5599 0.076 Uiso 1 1 calc R . .
C6A C 0.8443(3) 0.5705(2) 0.68368(15) 0.0249(5) Uani 1 1 d . . .
C7A C 0.4819(3) 0.4868(2) 0.75663(14) 0.0180(5) Uani 1 1 d . . .
C8A C 0.4035(3) 0.4456(2) 0.82911(14) 0.0161(5) Uani 1 1 d . . .
C9A C 0.6129(3) 0.3175(2) 0.86217(14) 0.0172(5) Uani 1 1 d . . .
C10 C 0.6892(3) 0.3501(2) 0.78834(14) 0.0195(5) Uani 1 1 d . . .
C11 C 0.2635(3) 0.4864(2) 0.84624(14) 0.0178(5) Uani 1 1 d . . .
H11 H 0.2221 0.5426 0.8136 0.021 Uiso 1 1 calc R . .
C12 C 0.1833(3) 0.4435(2) 0.91286(14) 0.0174(5) Uani 1 1 d . . .
H12 H 0.0883 0.4708 0.9240 0.021 Uiso 1 1 calc R . .
C13 C 0.6758(3) 0.2381(2) 0.91218(14) 0.0194(5) Uani 1 1 d . . .
H13 H 0.7698 0.2095 0.9007 0.023 Uiso 1 1 calc R . .
C14 C 0.5993(3) 0.1994(2) 0.98073(14) 0.0181(5) Uani 1 1 d . . .
H14 H 0.6446 0.1473 1.0150 0.022 Uiso 1 1 calc R . .
C15 C 0.3767(3) 0.1934(2) 1.06936(13) 0.0167(5) Uani 1 1 d . . .
C16 C 0.1518(3) 0.3101(2) 1.02895(13) 0.0147(4) Uani 1 1 d . . .
C17 C 0.0447(3) 0.0287(2) 1.12440(14) 0.0160(5) Uani 1 1 d . . .
C18 C -0.0788(3) -0.0114(2) 1.18352(14) 0.0166(5) Uani 1 1 d . . .
C19 C -0.2177(3) 0.0401(2) 1.18476(14) 0.0197(5) Uani 1 1 d . . .
H19 H -0.2325 0.1050 1.1513 0.024 Uiso 1 1 calc R . .
C20 C -0.3340(3) -0.0067(2) 1.23656(15) 0.0239(5) Uani 1 1 d . . .
H20 H -0.4311 0.0239 1.2345 0.029 Uiso 1 1 calc R . .
C21 C -0.1778(3) -0.1403(2) 1.28808(16) 0.0266(6) Uani 1 1 d . . .
H21 H -0.1605 -0.1995 1.3251 0.032 Uiso 1 1 calc R . .
C22 C -0.0608(3) -0.1066(2) 1.23552(15) 0.0227(5) Uani 1 1 d . . .
H22 H 0.0282 -0.1464 1.2347 0.027 Uiso 1 1 calc R . .
N1 N 1.0449(5) 0.7222(3) 0.47312(18) 0.0588(9) Uani 1 1 d . . .
N2 N -0.3150(3) -0.0942(2) 1.28987(13) 0.0279(5) Uani 1 1 d . . .
C103 C 0.4704(3) 0.3626(2) 0.87940(13) 0.0146(4) Uani 1 1 d . . .
C101 C 0.3911(3) 0.3207(2) 0.94696(13) 0.0138(4) Uani 1 1 d . . .
N3A N 0.1268(2) 0.16952(19) 1.13383(12) 0.0184(4) Uani 1 1 d . . .
N4 N 0.6898(3) 0.4696(2) 0.67199(13) 0.0240(5) Uani 1 1 d . . .
C100 C 0.4581(3) 0.2383(2) 0.99735(14) 0.0162(5) Uani 1 1 d . . .
N5 N 0.6172(3) 0.4340(2) 0.74119(12) 0.0213(4) Uani 1 1 d . . .
C102 C 0.2447(3) 0.3608(2) 0.96183(13) 0.0143(4) Uani 1 1 d . . .
N6A N 0.2218(2) 0.22454(18) 1.07455(11) 0.0168(4) Uani 1 1 d . . .
O1 O 0.9262(2) 0.62953(17) 0.75280(11) 0.0295(4) Uani 1 1 d . . .
O2 O 0.8037(2) 0.30947(19) 0.76690(11) 0.0286(4) Uani 1 1 d . . .
O3 O 0.4337(2) 0.55899(17) 0.71175(11) 0.0263(4) Uani 1 1 d . . .
O4 O 0.0255(2) 0.33877(16) 1.04569(10) 0.0199(4) Uani 1 1 d . . .
O5 O 0.4363(2) 0.13473(17) 1.11944(10) 0.0236(4) Uani 1 1 d . . .
O6 O 0.0696(2) -0.05713(16) 1.07385(10) 0.0205(4) Uani 1 1 d . . .
H4N H 0.640(4) 0.419(3) 0.625(2) 0.034(8) Uiso 1 1 d . . .
H3N H 0.110(4) 0.233(3) 1.169(2) 0.042(9) 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
C1A N1 1.324(5) . ?
C1A C2A 1.388(4) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.369(4) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.388(4) . ?
C3A C6A 1.505(3) . ?
C4A C5A 1.377(4) . ?
C4A H4A 0.9300 . ?
C5A N1 1.362(5) . ?
C5A H5A 0.9300 . ?
C6A O1 1.229(3) . ?
C6A N4 1.333(3) . ?
C7A O3 1.207(3) . ?
C7A N5 1.401(3) . ?
C7A C8A 1.478(3) . ?
C8A C11 1.375(3) . ?
C8A C103 1.417(3) . ?
C9A C13 1.370(3) . ?
C9A C103 1.418(3) . ?
C9A C10 1.472(3) . ?
C10 O2 1.204(3) . ?
C10 N5 1.414(3) . ?
C11 C12 1.403(3) . ?
C11 H11 0.9300 . ?
C12 C102 1.380(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(3) . ?
C13 H13 0.9300 . ?
C14 C100 1.373(3) . ?
C14 H14 0.9300 . ?
C15 O5 1.205(3) . ?
C15 N6A 1.399(3) . ?
C15 C100 1.492(3) . ?
C16 O4 1.207(3) . ?
C16 N6A 1.404(3) . ?
C16 C102 1.482(3) . ?
C17 O6 1.217(3) . ?
C17 N3A 1.359(3) . ?
C17 C18 1.499(3) . ?
C18 C19 1.381(3) . ?
C18 C22 1.389(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 N2 1.345(3) . ?
C20 H20 0.9300 . ?
C21 N2 1.336(3) . ?
C21 C22 1.371(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C103 C101 1.410(3) . ?
C101 C102 1.412(3) . ?
C101 C100 1.413(3) . ?
N3A N6A 1.394(3) . ?
N3A H3N 0.88(3) . ?
N4 N5 1.394(3) . ?
N4 H4N 0.86(3) . ?
 
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 C1A C2A 124.0(3) . . ?
N1 C1A H1A 118.0 . . ?
C2A C1A H1A 118.0 . . ?
C3A C2A C1A 119.0(3) . . ?
C3A C2A H2A 120.5 . . ?
C1A C2A H2A 120.5 . . ?
C2A C3A C4A 118.3(3) . . ?
C2A C3A C6A 124.8(3) . . ?
C4A C3A C6A 116.8(3) . . ?
C5A C4A C3A 119.1(3) . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A H4A 120.4 . . ?
N1 C5A C4A 123.0(3) . . ?
N1 C5A H5A 118.5 . . ?
C4A C5A H5A 118.5 . . ?
O1 C6A N4 122.5(2) . . ?
O1 C6A C3A 121.0(2) . . ?
N4 C6A C3A 116.5(2) . . ?
O3 C7A N5 120.7(2) . . ?
O3 C7A C8A 123.7(2) . . ?
N5 C7A C8A 115.58(19) . . ?
C11 C8A C103 120.6(2) . . ?
C11 C8A C7A 119.5(2) . . ?
C103 C8A C7A 120.0(2) . . ?
C13 C9A C103 120.3(2) . . ?
C13 C9A C10 119.4(2) . . ?
C103 C9A C10 120.3(2) . . ?
O2 C10 N5 120.3(2) . . ?
O2 C10 C9A 124.5(2) . . ?
N5 C10 C9A 115.25(19) . . ?
C8A C11 C12 120.1(2) . . ?
C8A C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C102 C12 C11 120.3(2) . . ?
C102 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C9A C13 C14 120.5(2) . . ?
C9A C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C100 C14 C13 120.3(2) . . ?
C100 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O5 C15 N6A 121.7(2) . . ?
O5 C15 C100 124.0(2) . . ?
N6A C15 C100 114.30(19) . . ?
O4 C16 N6A 120.4(2) . . ?
O4 C16 C102 124.28(19) . . ?
N6A C16 C102 115.30(18) . . ?
O6 C17 N3A 123.8(2) . . ?
O6 C17 C18 122.96(19) . . ?
N3A C17 C18 113.19(18) . . ?
C19 C18 C22 118.5(2) . . ?
C19 C18 C17 120.85(19) . . ?
C22 C18 C17 120.6(2) . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N2 C20 C19 123.7(2) . . ?
N2 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
N2 C21 C22 124.6(2) . . ?
N2 C21 H21 117.7 . . ?
C22 C21 H21 117.7 . . ?
C21 C22 C18 118.3(2) . . ?
C21 C22 H22 120.9 . . ?
C18 C22 H22 120.9 . . ?
C1A N1 C5A 116.4(3) . . ?
C21 N2 C20 116.0(2) . . ?
C101 C103 C8A 119.37(19) . . ?
C101 C103 C9A 119.10(19) . . ?
C8A C103 C9A 121.5(2) . . ?
C103 C101 C102 118.94(19) . . ?
C103 C101 C100 119.46(19) . . ?
C102 C101 C100 121.6(2) . . ?
C17 N3A N6A 119.53(18) . . ?
C17 N3A H3N 125(2) . . ?
N6A N3A H3N 114(2) . . ?
C6A N4 N5 118.1(2) . . ?
C6A N4 H4N 123(2) . . ?
N5 N4 H4N 118(2) . . ?
C14 C100 C101 120.3(2) . . ?
C14 C100 C15 119.4(2) . . ?
C101 C100 C15 120.34(19) . . ?
N4 N5 C7A 116.14(18) . . ?
N4 N5 C10 116.60(18) . . ?
C7A N5 C10 127.26(19) . . ?
C12 C102 C101 120.7(2) . . ?
C12 C102 C16 119.32(19) . . ?
C101 C102 C16 119.92(19) . . ?
N3A N6A C15 117.27(18) . . ?
N3A N6A C16 114.91(17) . . ?
C15 N6A C16 127.78(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
N1 C1A C2A C3A -1.0(4) . . . . ?
C1A C2A C3A C4A -1.3(4) . . . . ?
C1A C2A C3A C6A 174.9(2) . . . . ?
C2A C3A C4A C5A 1.9(5) . . . . ?
C6A C3A C4A C5A -174.6(3) . . . . ?
C3A C4A C5A N1 -0.5(6) . . . . ?
C2A C3A C6A O1 -170.9(2) . . . . ?
C4A C3A C6A O1 5.3(4) . . . . ?
C2A C3A C6A N4 6.8(4) . . . . ?
C4A C3A C6A N4 -177.0(2) . . . . ?
O3 C7A C8A C11 2.3(3) . . . . ?
N5 C7A C8A C11 -176.53(19) . . . . ?
O3 C7A C8A C103 -178.8(2) . . . . ?
N5 C7A C8A C103 2.3(3) . . . . ?
C13 C9A C10 O2 1.4(3) . . . . ?
C103 C9A C10 O2 -175.8(2) . . . . ?
C13 C9A C10 N5 -179.3(2) . . . . ?
C103 C9A C10 N5 3.5(3) . . . . ?
C103 C8A C11 C12 -1.4(3) . . . . ?
C7A C8A C11 C12 177.47(19) . . . . ?
C8A C11 C12 C102 0.4(3) . . . . ?
C103 C9A C13 C14 0.4(3) . . . . ?
C10 C9A C13 C14 -176.8(2) . . . . ?
C9A C13 C14 C100 1.4(3) . . . . ?
O6 C17 C18 C19 -121.5(2) . . . . ?
N3A C17 C18 C19 59.3(3) . . . . ?
O6 C17 C18 C22 55.3(3) . . . . ?
N3A C17 C18 C22 -123.9(2) . . . . ?
C22 C18 C19 C20 -1.0(3) . . . . ?
C17 C18 C19 C20 176.0(2) . . . . ?
C18 C19 C20 N2 3.9(4) . . . . ?
N2 C21 C22 C18 4.0(4) . . . . ?
C19 C18 C22 C21 -2.7(3) . . . . ?
C17 C18 C22 C21 -179.6(2) . . . . ?
C2A C1A N1 C5A 2.4(5) . . . . ?
C4A C5A N1 C1A -1.6(5) . . . . ?
C22 C21 N2 C20 -1.2(4) . . . . ?
C19 C20 N2 C21 -2.8(4) . . . . ?
C11 C8A C103 C101 0.7(3) . . . . ?
C7A C8A C103 C101 -178.20(18) . . . . ?
C11 C8A C103 C9A 179.05(19) . . . . ?
C7A C8A C103 C9A 0.2(3) . . . . ?
C13 C9A C103 C101 -2.0(3) . . . . ?
C10 C9A C103 C101 175.14(19) . . . . ?
C13 C9A C103 C8A 179.6(2) . . . . ?
C10 C9A C103 C8A -3.3(3) . . . . ?
C8A C103 C101 C102 1.1(3) . . . . ?
C9A C103 C101 C102 -177.37(18) . . . . ?
C8A C103 C101 C100 -179.78(19) . . . . ?
C9A C103 C101 C100 1.8(3) . . . . ?
O6 C17 N3A N6A 11.7(3) . . . . ?
C18 C17 N3A N6A -169.03(18) . . . . ?
O1 C6A N4 N5 2.2(3) . . . . ?
C3A C6A N4 N5 -175.45(19) . . . . ?
C13 C14 C100 C101 -1.7(3) . . . . ?
C13 C14 C100 C15 178.65(19) . . . . ?
C103 C101 C100 C14 0.0(3) . . . . ?
C102 C101 C100 C14 179.16(19) . . . . ?
C103 C101 C100 C15 179.73(18) . . . . ?
C102 C101 C100 C15 -1.1(3) . . . . ?
O5 C15 C100 C14 7.0(3) . . . . ?
N6A C15 C100 C14 -172.75(19) . . . . ?
O5 C15 C100 C101 -172.7(2) . . . . ?
N6A C15 C100 C101 7.6(3) . . . . ?
C6A N4 N5 C7A 102.6(2) . . . . ?
C6A N4 N5 C10 -76.8(3) . . . . ?
O3 C7A N5 N4 -0.2(3) . . . . ?
C8A C7A N5 N4 178.67(19) . . . . ?
O3 C7A N5 C10 179.1(2) . . . . ?
C8A C7A N5 C10 -2.0(3) . . . . ?
O2 C10 N5 N4 -2.2(3) . . . . ?
C9A C10 N5 N4 178.45(19) . . . . ?
O2 C10 N5 C7A 178.5(2) . . . . ?
C9A C10 N5 C7A -0.9(3) . . . . ?
C11 C12 C102 C101 1.4(3) . . . . ?
C11 C12 C102 C16 -176.60(19) . . . . ?
C103 C101 C102 C12 -2.1(3) . . . . ?
C100 C101 C102 C12 178.78(19) . . . . ?
C103 C101 C102 C16 175.88(18) . . . . ?
C100 C101 C102 C16 -3.2(3) . . . . ?
O4 C16 C102 C12 -1.7(3) . . . . ?
N6A C16 C102 C12 178.86(18) . . . . ?
O4 C16 C102 C101 -179.74(19) . . . . ?
N6A C16 C102 C101 0.9(3) . . . . ?
C17 N3A N6A C15 -69.1(3) . . . . ?
C17 N3A N6A C16 113.3(2) . . . . ?
O5 C15 N6A N3A -7.9(3) . . . . ?
C100 C15 N6A N3A 171.85(17) . . . . ?
O5 C15 N6A C16 169.4(2) . . . . ?
C100 C15 N6A C16 -10.8(3) . . . . ?
O4 C16 N6A N3A 4.7(3) . . . . ?
C102 C16 N6A N3A -175.84(17) . . . . ?
O4 C16 N6A C15 -172.6(2) . . . . ?
C102 C16 N6A C15 6.8(3) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              26.00
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    0.464
_refine_diff_density_min   -0.312
_refine_diff_density_rms    0.075
