# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_3EP39red_0ma
_database_code_depnum_ccdc_archive 'CCDC 1496153'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 N3 O, C6 H5 N O2'
_chemical_formula_sum            'C30 H28 N4 O3'
_chemical_formula_weight         492.56

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7023(13)
_cell_length_b                   19.694(3)
_cell_length_c                   13.7791(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.907(10)
_cell_angle_gamma                90
_cell_volume                     2576.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1088
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      53.53

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7980
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 Crystal selected for X-ray experiment was small needle
 with diamentions  0.082 mm x 0.128 mm x 0.352 mm.

;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13158
_diffrn_reflns_av_unetI/netI     0.1767
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.973
_diffrn_reflns_theta_max         53.531
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measured_fraction_theta_full 0.502
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_Laue_measured_fraction_full 0.502
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_point_group_measured_fraction_full 0.502
_reflns_number_total             2347
_reflns_number_gt                1088
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+18.5969P] 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     SHELXL
_refine_ls_extinction_coef       0.00085(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2347
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2134
_refine_ls_R_factor_gt           0.0975
_refine_ls_wR_factor_ref         0.2158
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6365(7) 0.4050(4) 0.4978(5) 0.059(2) Uani 1 1 d . . . . .
H1 H 0.6658 0.3934 0.4486 0.089 Uiso 1 1 calc R U . . .
O2 O 0.8221(8) 0.3241(5) 0.4523(7) 0.074(3) Uani 1 1 d . . . . .
O3 O 0.6834(8) 0.3201(4) 0.3012(6) 0.077(3) Uani 1 1 d . . . . .
H3 H 0.6264 0.3386 0.3290 0.115 Uiso 1 1 calc R U . . .
N1 N 0.4444(9) 0.4058(5) 0.5749(8) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.0152(11) 0.5037(6) 0.6897(8) 0.063(3) Uani 1 1 d . . . . .
N3 N 0.4344(9) 0.3707(5) 0.3213(8) 0.050(3) Uani 1 1 d . . . . .
N4 N 1.1194(12) 0.2154(6) 0.2412(10) 0.075(4) Uani 1 1 d . . . . .
C1 C 0.3127(10) 0.4226(5) 0.5348(9) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.2805(10) 0.4131(5) 0.4336(9) 0.048(4) Uani 1 1 d . . . . .
H2 H 0.1949 0.4230 0.3916 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3990(11) 0.3858(5) 0.4052(9) 0.042(3) Uani 1 1 d . . . . .
C4 C 0.5104(11) 0.3719(7) 0.4987(8) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.5272(11) 0.2980(6) 0.5223(8) 0.063(4) Uani 1 1 d . . . . .
H5A H 0.5549 0.2747 0.4683 0.094 Uiso 1 1 calc R U . . .
H5B H 0.4393 0.2800 0.5324 0.094 Uiso 1 1 calc R U . . .
H5C H 0.5981 0.2920 0.5815 0.094 Uiso 1 1 calc R U . . .
C6 C 0.5043(11) 0.4002(6) 0.6769(11) 0.046(4) Uani 1 1 d . . . . .
C7 C 0.6302(11) 0.4328(6) 0.7144(9) 0.048(4) Uani 1 1 d . . . . .
H7 H 0.6721 0.4596 0.6730 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6948(11) 0.4254(6) 0.8144(10) 0.056(4) Uani 1 1 d . . . . .
H8 H 0.7777 0.4488 0.8394 0.067 Uiso 1 1 calc R U . . .
C9 C 0.6381(13) 0.3845(6) 0.8757(9) 0.054(4) Uani 1 1 d . . . . .
C10 C 0.7139(12) 0.3759(7) 0.9835(9) 0.086(5) Uani 1 1 d . . . . .
H10A H 0.7864 0.3422 0.9875 0.129 Uiso 1 1 calc R U . . .
H10B H 0.6477 0.3618 1.0225 0.129 Uiso 1 1 calc R U . . .
H10C H 0.7555 0.4184 1.0082 0.129 Uiso 1 1 calc R U . . .
C11 C 0.5131(12) 0.3530(6) 0.8381(11) 0.066(4) Uani 1 1 d . . . . .
H11 H 0.4712 0.3264 0.8797 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4470(11) 0.3597(6) 0.7392(11) 0.056(4) Uani 1 1 d . . . . .
H12 H 0.3635 0.3365 0.7150 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2134(10) 0.4512(6) 0.5917(8) 0.042(3) Uani 1 1 d . . . . .
C14 C 0.2492(11) 0.5010(6) 0.6617(9) 0.057(4) Uani 1 1 d . . . . .
H14 H 0.3410 0.5174 0.6780 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1452(13) 0.5268(6) 0.7080(9) 0.063(4) Uani 1 1 d . . . . .
H15 H 0.1688 0.5618 0.7537 0.075 Uiso 1 1 calc R U . . .
C16 C -0.0182(11) 0.4557(7) 0.6230(10) 0.062(4) Uani 1 1 d . . . . .
H16 H -0.1102 0.4395 0.6099 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0766(11) 0.4276(5) 0.5705(8) 0.052(4) Uani 1 1 d . . . . .
H17 H 0.0485 0.3941 0.5229 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3529(13) 0.3833(6) 0.2259(10) 0.050(4) Uani 1 1 d . . . . .
C19 C 0.2065(13) 0.3849(6) 0.2019(11) 0.065(4) Uani 1 1 d . . . . .
H19 H 0.1547 0.3764 0.2503 0.078 Uiso 1 1 calc R U . . .
C20 C 0.1382(13) 0.3993(7) 0.1056(12) 0.073(4) Uani 1 1 d . . . . .
H20 H 0.0403 0.3988 0.0907 0.088 Uiso 1 1 calc R U . . .
C21 C 0.2064(15) 0.4138(6) 0.0322(10) 0.064(4) Uani 1 1 d . . . . .
C22 C 0.1264(13) 0.4323(7) -0.0714(10) 0.095(5) Uani 1 1 d . . . . .
H22A H 0.1444 0.3987 -0.1178 0.143 Uiso 1 1 calc R U . . .
H22B H 0.1571 0.4759 -0.0896 0.143 Uiso 1 1 calc R U . . .
H22C H 0.0273 0.4338 -0.0722 0.143 Uiso 1 1 calc R U . . .
C23 C 0.3515(15) 0.4116(7) 0.0561(11) 0.086(5) Uani 1 1 d . . . . .
H23 H 0.4024 0.4202 0.0071 0.104 Uiso 1 1 calc R U . . .
C24 C 0.4229(13) 0.3968(7) 0.1511(10) 0.076(4) Uani 1 1 d . . . . .
H24 H 0.5209 0.3960 0.1648 0.091 Uiso 1 1 calc R U . . .
C25 C 1.1400(12) 0.2313(7) 0.3354(12) 0.071(4) Uani 1 1 d . . . . .
H25 H 1.2280 0.2224 0.3749 0.085 Uiso 1 1 calc R U . . .
C26 C 1.0378(12) 0.2610(6) 0.3799(9) 0.061(4) Uani 1 1 d . . . . .
H26 H 1.0558 0.2705 0.4474 0.073 Uiso 1 1 calc R U . . .
C27 C 0.9095(11) 0.2755(6) 0.3199(10) 0.046(3) Uani 1 1 d . . . . .
C28 C 0.7961(12) 0.3102(7) 0.3625(12) 0.058(4) Uani 1 1 d . . . . .
C29 C 0.8887(12) 0.2592(6) 0.2221(10) 0.062(4) Uani 1 1 d . . . . .
H29 H 0.8026 0.2686 0.1803 0.074 Uiso 1 1 calc R U . . .
C30 C 0.9959(15) 0.2284(7) 0.1837(10) 0.078(5) Uani 1 1 d . . . . .
H30 H 0.9799 0.2171 0.1168 0.094 Uiso 1 1 calc R U . . .


_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
O1 C4 1.388(11) . ?
O1 H1 0.8200 . ?
O2 C28 1.241(13) . ?
O3 C28 1.252(13) . ?
O3 H3 0.8200 . ?
N1 C1 1.325(12) . ?
N1 C6 1.410(13) . ?
N1 C4 1.496(12) . ?
N2 C16 1.311(13) . ?
N2 C15 1.315(13) . ?
N3 C3 1.306(12) . ?
N3 C18 1.409(13) . ?
N4 C30 1.318(14) . ?
N4 C25 1.309(13) . ?
C1 C2 1.378(13) . ?
C1 C13 1.473(13) . ?
C2 C3 1.396(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.526(14) . ?
C4 C5 1.493(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.381(13) . ?
C6 C12 1.372(14) . ?
C7 C8 1.398(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(14) . ?
C8 H8 0.9300 . ?
C9 C11 1.366(14) . ?
C9 C10 1.524(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.387(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.369(13) . ?
C13 C17 1.380(12) . ?
C14 C15 1.396(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.397(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C24 1.372(14) . ?
C18 C19 1.391(14) . ?
C19 C20 1.385(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.348(15) . ?
C20 H20 0.9300 . ?
C21 C23 1.379(15) . ?
C21 C22 1.522(14) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.379(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.397(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(13) . ?
C26 H26 0.9300 . ?
C27 C29 1.359(13) . ?
C27 C28 1.513(15) . ?
C29 C30 1.397(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

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
C4 O1 H1 109.5 . . ?
C28 O3 H3 109.5 . . ?
C1 N1 C6 126.8(9) . . ?
C1 N1 C4 109.5(10) . . ?
C6 N1 C4 121.1(9) . . ?
C16 N2 C15 118.2(11) . . ?
C3 N3 C18 125.9(10) . . ?
C30 N4 C25 118.9(12) . . ?
N1 C1 C2 112.7(9) . . ?
N1 C1 C13 123.6(11) . . ?
C2 C1 C13 123.7(10) . . ?
C1 C2 C3 108.0(9) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
N3 C3 C2 135.9(12) . . ?
N3 C3 C4 115.9(9) . . ?
C2 C3 C4 108.2(10) . . ?
O1 C4 C5 113.8(9) . . ?
O1 C4 N1 107.6(9) . . ?
C5 C4 N1 109.0(9) . . ?
O1 C4 C3 112.4(9) . . ?
C5 C4 C3 112.7(10) . . ?
N1 C4 C3 100.5(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C12 118.5(13) . . ?
C7 C6 N1 119.2(11) . . ?
C12 C6 N1 122.2(11) . . ?
C6 C7 C8 120.1(11) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 121.1(11) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C11 C9 C8 118.3(12) . . ?
C11 C9 C10 122.2(12) . . ?
C8 C9 C10 119.6(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 121.6(11) . . ?
C9 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C6 C12 C11 120.3(12) . . ?
C6 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C17 119.0(10) . . ?
C14 C13 C1 123.3(10) . . ?
C17 C13 C1 117.7(12) . . ?
C13 C14 C15 118.7(10) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N2 C15 C14 122.8(12) . . ?
N2 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N2 C16 C17 123.7(11) . . ?
N2 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C13 C17 C16 117.6(11) . . ?
C13 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C24 C18 C19 117.2(13) . . ?
C24 C18 N3 117.7(11) . . ?
C19 C18 N3 125.1(11) . . ?
C20 C19 C18 119.7(12) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 123.4(13) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C20 C21 C23 116.7(14) . . ?
C20 C21 C22 121.3(14) . . ?
C23 C21 C22 122.0(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 121.4(12) . . ?
C24 C23 H23 119.3 . . ?
C21 C23 H23 119.3 . . ?
C23 C24 C18 121.6(12) . . ?
C23 C24 H24 119.2 . . ?
C18 C24 H24 119.2 . . ?
N4 C25 C26 123.9(12) . . ?
N4 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 117.4(12) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C29 C27 C26 118.6(11) . . ?
C29 C27 C28 121.4(11) . . ?
C26 C27 C28 120.1(12) . . ?
O2 C28 O3 127.4(11) . . ?
O2 C28 C27 118.2(11) . . ?
O3 C28 C27 114.4(13) . . ?
C27 C29 C30 120.5(11) . . ?
C27 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
N4 C30 C29 120.8(13) . . ?
N4 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?

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 N1 C1 C2 -170.1(11) . . . . ?
C4 N1 C1 C2 -8.3(13) . . . . ?
C6 N1 C1 C13 12.3(18) . . . . ?
C4 N1 C1 C13 174.1(10) . . . . ?
N1 C1 C2 C3 2.0(13) . . . . ?
C13 C1 C2 C3 179.5(10) . . . . ?
C18 N3 C3 C2 4(2) . . . . ?
C18 N3 C3 C4 -175.5(10) . . . . ?
C1 C2 C3 N3 -174.4(13) . . . . ?
C1 C2 C3 C4 5.0(12) . . . . ?
C1 N1 C4 O1 128.1(10) . . . . ?
C6 N1 C4 O1 -68.9(13) . . . . ?
C1 N1 C4 C5 -108.2(10) . . . . ?
C6 N1 C4 C5 54.8(13) . . . . ?
C1 N1 C4 C3 10.4(12) . . . . ?
C6 N1 C4 C3 173.4(9) . . . . ?
N3 C3 C4 O1 56.4(14) . . . . ?
C2 C3 C4 O1 -123.2(9) . . . . ?
N3 C3 C4 C5 -73.7(12) . . . . ?
C2 C3 C4 C5 106.7(10) . . . . ?
N3 C3 C4 N1 170.5(9) . . . . ?
C2 C3 C4 N1 -9.1(12) . . . . ?
C1 N1 C6 C7 -130.1(11) . . . . ?
C4 N1 C6 C7 70.0(14) . . . . ?
C1 N1 C6 C12 54.6(17) . . . . ?
C4 N1 C6 C12 -105.3(12) . . . . ?
C12 C6 C7 C8 -1.6(16) . . . . ?
N1 C6 C7 C8 -177.1(10) . . . . ?
C6 C7 C8 C9 2.3(17) . . . . ?
C7 C8 C9 C11 -2.7(18) . . . . ?
C7 C8 C9 C10 178.1(10) . . . . ?
C8 C9 C11 C12 2.6(19) . . . . ?
C10 C9 C11 C12 -178.2(11) . . . . ?
C7 C6 C12 C11 1.5(17) . . . . ?
N1 C6 C12 C11 176.8(11) . . . . ?
C9 C11 C12 C6 -2.0(19) . . . . ?
N1 C1 C13 C14 43.8(17) . . . . ?
C2 C1 C13 C14 -133.4(12) . . . . ?
N1 C1 C13 C17 -138.2(11) . . . . ?
C2 C1 C13 C17 44.6(16) . . . . ?
C17 C13 C14 C15 -0.9(17) . . . . ?
C1 C13 C14 C15 177.0(10) . . . . ?
C16 N2 C15 C14 -2.0(19) . . . . ?
C13 C14 C15 N2 2.4(18) . . . . ?
C15 N2 C16 C17 0(2) . . . . ?
C14 C13 C17 C16 -0.6(16) . . . . ?
C1 C13 C17 C16 -178.7(10) . . . . ?
N2 C16 C17 C13 1.0(18) . . . . ?
C3 N3 C18 C24 148.2(12) . . . . ?
C3 N3 C18 C19 -30.0(19) . . . . ?
C24 C18 C19 C20 0.5(19) . . . . ?
N3 C18 C19 C20 178.6(12) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C20 C21 C23 2(2) . . . . ?
C19 C20 C21 C22 -177.3(12) . . . . ?
C20 C21 C23 C24 -2(2) . . . . ?
C22 C21 C23 C24 178.0(13) . . . . ?
C21 C23 C24 C18 0(2) . . . . ?
C19 C18 C24 C23 0(2) . . . . ?
N3 C18 C24 C23 -178.1(12) . . . . ?
C30 N4 C25 C26 1(2) . . . . ?
N4 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C29 1.2(18) . . . . ?
C25 C26 C27 C28 -177.5(11) . . . . ?
C29 C27 C28 O2 -179.6(13) . . . . ?
C26 C27 C28 O2 -0.9(18) . . . . ?
C29 C27 C28 O3 2.2(17) . . . . ?
C26 C27 C28 O3 -179.2(11) . . . . ?
C26 C27 C29 C30 -0.1(19) . . . . ?
C28 C27 C29 C30 178.6(11) . . . . ?
C25 N4 C30 C29 0(2) . . . . ?
C27 C29 C30 N4 -1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30 O2 0.93 2.59 3.445(17) 152.9 4_565
C17 H17 O2 0.93 2.61 3.354(15) 137.7 1_455
C12 H12 N4 0.93 2.67 3.511(15) 150.6 4_466
C7 H7 O1 0.93 2.60 3.047(14) 110.0 .
C2 H2 N2 0.93 2.56 3.435(14) 156.8 3_566
O3 H3 N3 0.82 1.95 2.680(11) 147.9 .
O1 H1 O3 0.82 2.53 3.294(10) 156.4 .
O1 H1 O2 0.82 2.03 2.577(10) 123.4 .
C30 H30 O2 0.93 2.59 3.445(17) 152.9 4_565
C17 H17 O2 0.93 2.61 3.354(15) 137.7 1_455
C12 H12 N4 0.93 2.67 3.511(15) 150.6 4_466
C2 H2 N2 0.93 2.56 3.435(14) 156.8 3_566
O3 H3 N3 0.82 1.95 2.680(11) 147.9 .
O3 H3 O1 0.82 2.65 3.294(10) 136.3 .
O1 H1 O3 0.82 2.53 3.294(10) 156.4 .
O1 H1 O2 0.82 2.03 2.577(10) 123.4 .
C30 H30 O2 0.93 2.59 3.445(17) 152.9 4_565
C17 H17 O2 0.93 2.61 3.354(15) 137.7 1_455
C12 H12 N4 0.93 2.67 3.511(15) 150.6 4_466
C2 H2 N2 0.93 2.56 3.435(14) 156.8 3_566
O3 H3 N3 0.82 1.95 2.680(11) 147.9 .
O3 H3 O1 0.82 2.65 3.294(10) 136.3 .
O1 H1 O3 0.82 2.53 3.294(10) 156.4 .
O1 H1 O2 0.82 2.03 2.577(10) 123.4 .
C30 H30 O2 0.93 2.59 3.445(17) 152.9 4_565
C17 H17 O2 0.93 2.61 3.354(15) 137.7 1_455
C12 H12 N4 0.93 2.67 3.511(15) 150.6 4_466
C7 H7 O1 0.93 2.60 3.047(14) 110.0 .
C2 H2 N2 0.93 2.56 3.435(14) 156.8 3_566
O3 H3 N3 0.82 1.95 2.680(11) 147.9 .
O1 H1 O3 0.82 2.53 3.294(10) 156.4 .
O1 H1 O2 0.82 2.03 2.577(10) 123.4 .
C30 H30 O2 0.93 2.59 3.445(17) 152.9 4_565
C17 H17 O2 0.93 2.61 3.354(15) 137.7 1_455
C12 H12 N4 0.93 2.67 3.511(15) 150.6 4_466
C2 H2 N2 0.93 2.56 3.435(14) 156.8 3_566
O3 H3 N3 0.82 1.95 2.680(11) 147.9 .
O3 H3 O1 0.82 2.65 3.294(10) 136.3 .
O1 H1 O3 0.82 2.53 3.294(10) 156.4 .
O1 H1 O2 0.82 2.03 2.577(10) 123.4 .
C30 H30 O2 0.93 2.59 3.445(17) 152.9 4_565
C17 H17 O2 0.93 2.61 3.354(15) 137.7 1_455
C12 H12 N4 0.93 2.67 3.511(15) 150.6 4_466
C7 H7 O1 0.93 2.60 3.047(14) 110.0 .
C2 H2 N2 0.93 2.56 3.435(14) 156.8 3_566
O3 H3 N3 0.82 1.95 2.680(11) 147.9 .
O1 H1 O3 0.82 2.53 3.294(10) 156.4 .
O1 H1 O2 0.82 2.03 2.577(10) 123.4 .
O1 H1 O2 0.82 2.03 2.577(10) 123.4 .
O1 H1 O3 0.82 2.53 3.294(10) 156.4 .
O3 H3 O1 0.82 2.65 3.294(10) 136.3 .
O3 H3 N3 0.82 1.95 2.680(11) 147.9 .
C2 H2 N2 0.93 2.56 3.435(14) 156.8 3_566
C12 H12 N4 0.93 2.67 3.511(15) 150.6 4_466
C17 H17 O2 0.93 2.61 3.354(15) 137.7 1_455
C24 H24 O3 0.93 2.65 3.285(16) 125.9 .
C30 H30 O2 0.93 2.59 3.445(17) 152.9 4_565
O1 H1 O2 0.82 2.03 2.577(10) 123.4 .
O1 H1 O3 0.82 2.53 3.294(10) 156.4 .
O3 H3 O1 0.82 2.65 3.294(10) 136.3 .
O3 H3 N3 0.82 1.95 2.680(11) 147.9 .
C2 H2 N2 0.93 2.56 3.435(14) 156.8 3_566
C7 H7 O1 0.93 2.60 3.047(14) 110.0 .
C12 H12 N4 0.93 2.67 3.511(15) 150.6 4_466
C17 H17 O2 0.93 2.61 3.354(15) 137.7 1_455
C24 H24 O3 0.93 2.65 3.285(16) 125.9 .
C30 H30 O2 0.93 2.59 3.445(17) 152.9 4_565
O1 H1 O2 0.82 2.03 2.577(10) 123.4 .
O1 H1 O3 0.82 2.53 3.294(10) 156.4 .
O3 H3 O1 0.82 2.65 3.294(10) 136.3 .
O3 H3 N3 0.82 1.95 2.680(11) 147.9 .
C2 H2 N2 0.93 2.56 3.435(14) 156.8 3_566
C12 H12 N4 0.93 2.67 3.511(15) 150.6 4_466
C17 H17 O2 0.93 2.61 3.354(15) 137.7 1_455
C30 H30 O2 0.93 2.59 3.445(17) 152.9 4_565

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.057

_shelxl_version_number           2014-3



