# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1549233'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 N4'
_chemical_formula_weight         825.02

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   18.1618(6)
_cell_length_b                   12.4595(4)
_cell_length_c                   20.2872(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.4420(10)
_cell_angle_gamma                90
_cell_volume                     4499.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26026
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.995
_diffrn_reflns_theta_max         29.772
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5742
_reflns_number_gt                3387
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1282P)²+3.3423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5742
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2507
_refine_ls_wR_factor_gt          0.2107
_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_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
C1 C 0.41123(12) 0.09262(16) 0.68980(11) 0.0417(5) Uani 1 1 d . . . . .
C3 C 0.39105(12) 0.26161(15) 0.72151(10) 0.0385(5) Uani 1 1 d . . . . .
H3 H 0.3892 0.3362 0.7220 0.046 Uiso 1 1 calc R U . . .
C4 C 0.36895(13) 0.19671(19) 0.76477(11) 0.0463(5) Uani 1 1 d . . . . .
C5 C 0.38114(12) 0.08730(17) 0.74857(11) 0.0412(5) Uani 1 1 d . . . . .
C6 C 0.36975(12) -0.01409(17) 0.77548(11) 0.0413(5) Uani 1 1 d . . . . .
C7 C 0.38701(12) -0.10126(17) 0.73870(11) 0.0415(5) Uani 1 1 d . . . . .
C8 C 0.38461(13) -0.21835(18) 0.74907(11) 0.0457(5) Uani 1 1 d . . . . .
C9 C 0.36459(15) -0.2801(2) 0.79959(13) 0.0569(6) Uani 1 1 d . . . . .
H9 H 0.3486 -0.2476 0.8356 0.068 Uiso 1 1 calc R U . . .
C10 C 0.36865(17) -0.3912(2) 0.79579(16) 0.0676(8) Uani 1 1 d . . . . .
H10 H 0.3555 -0.4328 0.8297 0.081 Uiso 1 1 calc R U . . .
C11 C 0.39174(17) -0.4409(2) 0.74266(16) 0.0686(8) Uani 1 1 d . . . . .
H11 H 0.3939 -0.5154 0.7409 0.082 Uiso 1 1 calc R U . . .
C12 C 0.41161(16) -0.3800(2) 0.69200(14) 0.0610(7) Uani 1 1 d . . . . .
H12 H 0.4269 -0.4131 0.6559 0.073 Uiso 1 1 calc R U . . .
C13 C 0.40866(14) -0.27003(19) 0.69546(12) 0.0490(6) Uani 1 1 d . . . . .
C14 C 0.42998(15) -0.18897(18) 0.64779(12) 0.0536(6) Uani 1 1 d . . . . .
H14 H 0.4476 -0.2009 0.6084 0.064 Uiso 1 1 calc R U . . .
C15 C 0.41598(13) -0.08424(17) 0.67925(11) 0.0430(5) Uani 1 1 d . . . . .
C16 C 0.44613(13) 0.24829(18) 0.62256(12) 0.0473(5) Uani 1 1 d . . . . .
C17 C 0.44191(16) 0.1966(2) 0.56187(13) 0.0591(7) Uani 1 1 d . . . . .
H17 H 0.4200 0.1290 0.5553 0.071 Uiso 1 1 calc R U . . .
C18 C 0.47006(18) 0.2448(3) 0.51103(15) 0.0710(8) Uani 1 1 d . . . . .
H18 H 0.4673 0.2096 0.4702 0.085 Uiso 1 1 calc R U . . .
C19 C 0.50235(18) 0.3454(3) 0.52073(17) 0.0761(9) Uani 1 1 d . . . . .
H19 H 0.5216 0.3780 0.4865 0.091 Uiso 1 1 calc R U . . .
C20 C 0.50589(17) 0.3966(2) 0.58082(18) 0.0728(8) Uani 1 1 d . . . . .
H20 H 0.5272 0.4647 0.5871 0.087 Uiso 1 1 calc R U . . .
C21 C 0.47821(16) 0.3489(2) 0.63236(14) 0.0604(7) Uani 1 1 d . . . . .
H21 H 0.4811 0.3842 0.6732 0.072 Uiso 1 1 calc R U . . .
C22 C 0.33281(17) 0.2423(2) 0.81884(14) 0.0600(7) Uani 1 1 d . . . . .
H22A H 0.3646 0.2298 0.8619 0.090 Uiso 1 1 calc R U . . .
H22B H 0.2851 0.2082 0.8174 0.090 Uiso 1 1 calc R U . . .
H22C H 0.3255 0.3181 0.8119 0.090 Uiso 1 1 calc R U . . .
C23 C 0.34233(12) -0.02226(17) 0.83981(11) 0.0418(5) Uani 1 1 d . . . . .
C24 C 0.38571(14) 0.01756(19) 0.89855(12) 0.0506(6) Uani 1 1 d . . . . .
H24 H 0.4337 0.0435 0.8983 0.061 Uiso 1 1 calc R U . . .
C25 C 0.35878(15) 0.0192(2) 0.95737(12) 0.0556(6) Uani 1 1 d . . . . .
H25 H 0.3889 0.0463 0.9963 0.067 Uiso 1 1 calc R U . . .
C26 C 0.28744(16) -0.0189(2) 0.95969(13) 0.0585(7) Uani 1 1 d . . . . .
C27 C 0.24566(15) -0.0621(2) 0.90162(14) 0.0634(7) Uani 1 1 d . . . . .
H27 H 0.1986 -0.0908 0.9025 0.076 Uiso 1 1 calc R U . . .
C28 C 0.27202(14) -0.0641(2) 0.84181(13) 0.0544(6) Uani 1 1 d . . . . .
H28 H 0.2426 -0.0934 0.8032 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2592(2) -0.0112(3) 1.02546(16) 0.0831(10) Uani 1 1 d . . . . .
C30 C 0.2026(3) 0.0775(5) 1.0214(3) 0.166(3) Uani 1 1 d . . . . .
H30A H 0.2209 0.1403 1.0025 0.250 Uiso 1 1 calc R U . . .
H30B H 0.1945 0.0936 1.0657 0.250 Uiso 1 1 calc R U . . .
H30C H 0.1561 0.0553 0.9934 0.250 Uiso 1 1 calc R U . . .
C31 C 0.2324(3) -0.1156(4) 1.0473(2) 0.1346(19) Uani 1 1 d . . . . .
H31A H 0.1851 -0.1336 1.0190 0.202 Uiso 1 1 calc R U . . .
H31B H 0.2263 -0.1101 1.0931 0.202 Uiso 1 1 calc R U . . .
H31C H 0.2685 -0.1706 1.0438 0.202 Uiso 1 1 calc R U . . .
N1 N 0.41743(11) 0.19945(15) 0.67542(10) 0.0482(5) Uani 1 1 d . . . . .
N2 N 0.42986(11) 0.01002(14) 0.65418(9) 0.0454(5) 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 N2 1.339(3) . ?
C1 N1 1.372(3) . ?
C1 C5 1.408(3) . ?
C3 C4 1.313(3) . ?
C3 N1 1.372(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.430(3) . ?
C4 C22 1.497(3) . ?
C5 C6 1.408(3) . ?
C6 C7 1.388(3) . ?
C6 C23 1.490(3) . ?
C7 C15 1.424(3) . ?
C7 C8 1.476(3) . ?
C8 C9 1.387(3) . ?
C8 C13 1.406(3) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.501(3) . ?
C14 C15 1.496(3) . ?
C14 H14 0.9300 . ?
C15 N2 1.324(3) . ?
C16 C17 1.378(4) . ?
C16 C21 1.380(4) . ?
C16 N1 1.419(3) . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.384(3) . ?
C23 C28 1.387(3) . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(4) . ?
C26 C29 1.524(4) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C31 1.486(6) . ?
C29 C30 1.502(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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 N1 126.2(2) . . ?
N2 C1 C5 127.07(19) . . ?
N1 C1 C5 106.72(18) . . ?
C4 C3 N1 107.59(19) . . ?
C4 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C3 C4 C5 110.6(2) . . ?
C3 C4 C22 119.5(2) . . ?
C5 C4 C22 129.8(2) . . ?
C6 C5 C1 118.83(19) . . ?
C6 C5 C4 136.5(2) . . ?
C1 C5 C4 104.68(18) . . ?
C7 C6 C5 115.30(19) . . ?
C7 C6 C23 124.60(19) . . ?
C5 C6 C23 120.09(19) . . ?
C6 C7 C15 119.97(19) . . ?
C6 C7 C8 132.9(2) . . ?
C15 C7 C8 107.12(19) . . ?
C9 C8 C13 119.0(2) . . ?
C9 C8 C7 132.3(2) . . ?
C13 C8 C7 108.7(2) . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 C14 128.4(2) . . ?
C8 C13 C14 110.5(2) . . ?
C15 C14 C13 102.98(19) . . ?
C15 C14 H14 128.5 . . ?
C13 C14 H14 128.5 . . ?
N2 C15 C7 126.0(2) . . ?
N2 C15 C14 123.3(2) . . ?
C7 C15 C14 110.73(19) . . ?
C17 C16 C21 120.0(2) . . ?
C17 C16 N1 120.7(2) . . ?
C21 C16 N1 119.2(2) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 119.2(3) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.7(2) . . ?
C24 C23 C6 119.9(2) . . ?
C28 C23 C6 121.4(2) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 121.2(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 117.6(2) . . ?
C27 C26 C29 123.3(3) . . ?
C25 C26 C29 119.1(3) . . ?
C26 C27 C28 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 119.8(2) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C31 C29 C30 113.5(4) . . ?
C31 C29 C26 113.1(3) . . ?
C30 C29 C26 110.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 N1 C1 110.39(18) . . ?
C3 N1 C16 120.22(18) . . ?
C1 N1 C16 129.39(19) . . ?
C15 N2 C1 112.76(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 C3 C4 C5 0.7(3) . . . . ?
N1 C3 C4 C22 -176.2(2) . . . . ?
N2 C1 C5 C6 1.4(4) . . . . ?
N1 C1 C5 C6 -179.09(19) . . . . ?
N2 C1 C5 C4 -177.9(2) . . . . ?
N1 C1 C5 C4 1.7(2) . . . . ?
C3 C4 C5 C6 179.5(3) . . . . ?
C22 C4 C5 C6 -4.0(5) . . . . ?
C3 C4 C5 C1 -1.5(3) . . . . ?
C22 C4 C5 C1 175.0(2) . . . . ?
C1 C5 C6 C7 -2.6(3) . . . . ?
C4 C5 C6 C7 176.3(3) . . . . ?
C1 C5 C6 C23 176.3(2) . . . . ?
C4 C5 C6 C23 -4.7(4) . . . . ?
C5 C6 C7 C15 1.6(3) . . . . ?
C23 C6 C7 C15 -177.2(2) . . . . ?
C5 C6 C7 C8 178.9(2) . . . . ?
C23 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C15 C7 C8 C9 177.0(3) . . . . ?
C6 C7 C8 C13 -179.9(2) . . . . ?
C15 C7 C8 C13 -2.4(3) . . . . ?
C13 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C8 -1.0(4) . . . . ?
C11 C12 C13 C14 177.7(3) . . . . ?
C9 C8 C13 C12 0.9(4) . . . . ?
C7 C8 C13 C12 -179.6(2) . . . . ?
C9 C8 C13 C14 -178.1(2) . . . . ?
C7 C8 C13 C14 1.4(3) . . . . ?
C12 C13 C14 C15 -178.8(3) . . . . ?
C8 C13 C14 C15 0.1(3) . . . . ?
C6 C7 C15 N2 0.9(4) . . . . ?
C8 C7 C15 N2 -177.0(2) . . . . ?
C6 C7 C15 C14 -179.7(2) . . . . ?
C8 C7 C15 C14 2.5(3) . . . . ?
C13 C14 C15 N2 177.9(2) . . . . ?
C13 C14 C15 C7 -1.6(3) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
N1 C16 C17 C18 -179.9(2) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C17 C16 C21 C20 -0.1(4) . . . . ?
N1 C16 C21 C20 -179.8(2) . . . . ?
C19 C20 C21 C16 -0.4(4) . . . . ?
C7 C6 C23 C24 115.7(3) . . . . ?
C5 C6 C23 C24 -63.1(3) . . . . ?
C7 C6 C23 C28 -67.7(3) . . . . ?
C5 C6 C23 C28 113.5(3) . . . . ?
C28 C23 C24 C25 -2.2(4) . . . . ?
C6 C23 C24 C25 174.4(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 2.4(4) . . . . ?
C24 C25 C26 C29 -177.6(3) . . . . ?
C25 C26 C27 C28 -2.6(4) . . . . ?
C29 C26 C27 C28 177.5(3) . . . . ?
C24 C23 C28 C27 2.1(4) . . . . ?
C6 C23 C28 C27 -174.5(2) . . . . ?
C26 C27 C28 C23 0.3(4) . . . . ?
C27 C26 C29 C31 53.2(5) . . . . ?
C25 C26 C29 C31 -126.8(4) . . . . ?
C27 C26 C29 C30 -75.0(5) . . . . ?
C25 C26 C29 C30 105.1(4) . . . . ?
C4 C3 N1 C1 0.5(3) . . . . ?
C4 C3 N1 C16 -179.3(2) . . . . ?
N2 C1 N1 C3 178.2(2) . . . . ?
C5 C1 N1 C3 -1.4(3) . . . . ?
N2 C1 N1 C16 -2.1(4) . . . . ?
C5 C1 N1 C16 178.3(2) . . . . ?
C17 C16 N1 C3 -151.2(2) . . . . ?
C21 C16 N1 C3 28.5(3) . . . . ?
C17 C16 N1 C1 29.1(4) . . . . ?
C21 C16 N1 C1 -151.2(2) . . . . ?
C7 C15 N2 C1 -2.1(3) . . . . ?
C14 C15 N2 C1 178.4(2) . . . . ?
N1 C1 N2 C15 -178.4(2) . . . . ?
C5 C1 N2 C15 1.0(3) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.057

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1549234'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H0 N4'
_chemical_formula_weight         392.32

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'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3474(3)
_cell_length_b                   8.9699(4)
_cell_length_c                   16.5075(7)
_cell_angle_alpha                95.021(3)
_cell_angle_beta                 95.805(2)
_cell_angle_gamma                91.637(2)
_cell_volume                     1077.43(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23605
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.245
_diffrn_reflns_theta_max         27.110
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4661
_reflns_number_gt                2712
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0993P)²+0.2385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4661
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_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
C1 C 0.3198(3) 0.0056(2) 0.75303(12) 0.0430(5) Uani 1 1 d . . . . .
C2 C 0.2193(3) -0.1289(2) 0.75386(13) 0.0441(5) Uani 1 1 d . . . . .
C3 C 0.2722(3) -0.2519(2) 0.80526(14) 0.0470(5) Uani 1 1 d . . . . .
C4 C 0.4522(3) -0.2771(3) 0.83499(14) 0.0517(6) Uani 1 1 d . . . . .
H4 H 0.5463 -0.2157 0.8212 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4947(3) -0.3900(3) 0.88394(16) 0.0596(7) Uani 1 1 d . . . . .
H5 H 0.6160 -0.4037 0.9031 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3580(4) -0.4826(3) 0.90459(17) 0.0654(7) Uani 1 1 d . . . . .
H7 H 0.3858 -0.5577 0.9387 0.078 Uiso 1 1 calc R U . . .
C8 C 0.1799(3) -0.4633(3) 0.87440(17) 0.0657(7) Uani 1 1 d . . . . .
H8 H 0.0878 -0.5275 0.8874 0.079 Uiso 1 1 calc R U . . .
C9 C 0.1351(3) -0.3505(3) 0.82521(16) 0.0557(6) Uani 1 1 d . . . . .
C10 C -0.0587(3) -0.3343(3) 0.78957(18) 0.0693(8) Uani 1 1 d . . . . .
H10A H -0.1277 -0.4280 0.7899 0.083 Uiso 1 1 calc R U . . .
H10B H -0.1160 -0.2576 0.8224 0.083 Uiso 1 1 calc R U . . .
C11 C -0.0598(3) -0.2921(3) 0.70358(17) 0.0681(8) Uani 1 1 d . . . . .
H11A H -0.0102 -0.3722 0.6701 0.082 Uiso 1 1 calc R U . . .
H11B H -0.1848 -0.2786 0.6811 0.082 Uiso 1 1 calc R U . . .
C12 C 0.0510(3) -0.1513(3) 0.70158(14) 0.0483(5) Uani 1 1 d . . . . .
C13 C 0.0844(3) 0.0717(3) 0.65216(13) 0.0463(5) Uani 1 1 d . . . . .
C14 C -0.1113(3) 0.2164(3) 0.55273(13) 0.0525(6) Uani 1 1 d . . . . .
C15 C -0.2255(3) 0.1006(3) 0.51617(14) 0.0591(6) Uani 1 1 d . . . . .
H15 H -0.2051 0.0027 0.5281 0.071 Uiso 1 1 calc R U . . .
C16 C -0.3715(3) 0.1319(4) 0.46123(16) 0.0712(8) Uani 1 1 d . . . . .
H16 H -0.4491 0.0540 0.4360 0.085 Uiso 1 1 calc R U . . .
C17 C -0.4034(4) 0.2747(4) 0.44357(19) 0.0831(9) Uani 1 1 d . . . . .
H17 H -0.5025 0.2942 0.4069 0.100 Uiso 1 1 calc R U . . .
C18 C -0.2892(4) 0.3891(4) 0.4800(2) 0.0876(10) Uani 1 1 d . . . . .
H18 H -0.3102 0.4868 0.4677 0.105 Uiso 1 1 calc R U . . .
C19 C -0.1433(4) 0.3611(3) 0.53470(17) 0.0708(8) Uani 1 1 d . . . . .
H19 H -0.0663 0.4396 0.5595 0.085 Uiso 1 1 calc R U . . .
C20 C 0.3037(3) 0.2531(3) 0.67797(14) 0.0547(6) Uani 1 1 d . . . . .
C21 C 0.2513(3) 0.1083(3) 0.69938(13) 0.0468(5) Uani 1 1 d . . . . .
C22 C 0.4717(4) 0.3498(3) 0.70407(18) 0.0727(8) Uani 1 1 d . . . . .
H22A H 0.5501 0.3018 0.7432 0.109 Uiso 1 1 calc R U . . .
H22B H 0.5354 0.3652 0.6573 0.109 Uiso 1 1 calc R U . . .
H22C H 0.4377 0.4447 0.7285 0.109 Uiso 1 1 calc R U . . .
C23 C 0.4905(3) 0.0499(2) 0.80827(13) 0.0427(5) Uani 1 1 d . . . . .
C24 C 0.6590(3) 0.0550(3) 0.77777(14) 0.0520(6) Uani 1 1 d . . . . .
H24 H 0.6668 0.0284 0.7225 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8147(3) 0.0989(3) 0.82813(14) 0.0528(6) Uani 1 1 d . . . . .
H25 H 0.9273 0.1012 0.8070 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8048(3) 0.1396(2) 0.90999(13) 0.0461(5) Uani 1 1 d . . . . .
C27 C 0.6365(3) 0.1372(3) 0.94094(14) 0.0498(6) Uani 1 1 d . . . . .
H27 H 0.6287 0.1660 0.9960 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4810(3) 0.0924(2) 0.89030(13) 0.0473(5) Uani 1 1 d . . . . .
H28 H 0.3683 0.0907 0.9114 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9694(3) 0.1819(3) 0.96230(15) 0.0584(6) Uani 1 1 d . . . . .
N1 N -0.0184(2) -0.0533(2) 0.65236(11) 0.0483(5) Uani 1 1 d . . . . .
N2 N 0.0430(2) 0.1899(2) 0.60793(12) 0.0536(5) Uani 1 1 d . . . . .
N3 N 0.1788(3) 0.3003(2) 0.62414(13) 0.0621(6) Uani 1 1 d . . . . .
N4 N 1.1026(3) 0.2130(3) 1.00251(15) 0.0841(8) 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 C21 1.402(3) . ?
C1 C2 1.398(3) . ?
C1 C23 1.496(3) . ?
C2 C12 1.433(3) . ?
C2 C3 1.486(3) . ?
C3 C4 1.396(3) . ?
C3 C9 1.405(3) . ?
C4 C5 1.373(3) . ?
C4 H4 0.9300 . ?
C5 C7 1.373(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.374(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.501(3) . ?
C10 C11 1.500(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.489(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N1 1.327(3) . ?
C13 N1 1.334(3) . ?
C13 N2 1.363(3) . ?
C13 C21 1.399(3) . ?
C14 C15 1.373(3) . ?
C14 C19 1.378(4) . ?
C14 N2 1.420(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N3 1.317(3) . ?
C20 C21 1.428(3) . ?
C20 C22 1.493(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.383(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.370(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(3) . ?
C26 C29 1.435(3) . ?
C27 C28 1.374(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N4 1.139(3) . ?
N2 N3 1.375(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
C21 C1 C2 117.68(18) . . ?
C21 C1 C23 117.96(19) . . ?
C2 C1 C23 124.30(19) . . ?
C1 C2 C12 118.1(2) . . ?
C1 C2 C3 125.25(18) . . ?
C12 C2 C3 116.69(19) . . ?
C4 C3 C9 117.1(2) . . ?
C4 C3 C2 123.9(2) . . ?
C9 C3 C2 119.03(19) . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C7 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C7 C5 H5 120.0 . . ?
C8 C7 C5 119.5(2) . . ?
C8 C7 H7 120.3 . . ?
C5 C7 H7 120.3 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C3 120.2(2) . . ?
C8 C9 C10 120.9(2) . . ?
C3 C9 C10 118.9(2) . . ?
C11 C10 C9 109.5(2) . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 110.6(2) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C2 125.0(2) . . ?
N1 C12 C11 116.38(19) . . ?
C2 C12 C11 118.6(2) . . ?
N1 C13 N2 126.25(19) . . ?
N1 C13 C21 126.5(2) . . ?
N2 C13 C21 107.25(19) . . ?
C15 C14 C19 120.0(2) . . ?
C15 C14 N2 121.2(2) . . ?
C19 C14 N2 118.8(2) . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
N3 C20 C21 110.4(2) . . ?
N3 C20 C22 118.5(2) . . ?
C21 C20 C22 131.0(2) . . ?
C13 C21 C1 118.0(2) . . ?
C13 C21 C20 104.73(19) . . ?
C1 C21 C20 137.27(19) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.89(19) . . ?
C28 C23 C1 120.28(18) . . ?
C24 C23 C1 120.79(19) . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.65(19) . . ?
C25 C26 C29 119.5(2) . . ?
C27 C26 C29 120.8(2) . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
N4 C29 C26 178.2(3) . . ?
C12 N1 C13 114.78(18) . . ?
C13 N2 N3 110.26(17) . . ?
C13 N2 C14 131.7(2) . . ?
N3 N2 C14 118.05(19) . . ?
C20 N3 N2 107.3(2) . . ?

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
C21 C1 C2 C12 -1.6(3) . . . . ?
C23 C1 C2 C12 175.44(19) . . . . ?
C21 C1 C2 C3 178.7(2) . . . . ?
C23 C1 C2 C3 -4.2(3) . . . . ?
C1 C2 C3 C4 -25.3(3) . . . . ?
C12 C2 C3 C4 155.1(2) . . . . ?
C1 C2 C3 C9 155.3(2) . . . . ?
C12 C2 C3 C9 -24.4(3) . . . . ?
C9 C3 C4 C5 -2.1(4) . . . . ?
C2 C3 C4 C5 178.4(2) . . . . ?
C3 C4 C5 C7 0.4(4) . . . . ?
C4 C5 C7 C8 1.5(4) . . . . ?
C5 C7 C8 C9 -1.5(4) . . . . ?
C7 C8 C9 C3 -0.3(4) . . . . ?
C7 C8 C9 C10 177.4(3) . . . . ?
C4 C3 C9 C8 2.1(4) . . . . ?
C2 C3 C9 C8 -178.4(2) . . . . ?
C4 C3 C9 C10 -175.7(2) . . . . ?
C2 C3 C9 C10 3.8(3) . . . . ?
C8 C9 C10 C11 -140.6(3) . . . . ?
C3 C9 C10 C11 37.1(3) . . . . ?
C9 C10 C11 C12 -57.4(3) . . . . ?
C1 C2 C12 N1 -0.5(3) . . . . ?
C3 C2 C12 N1 179.2(2) . . . . ?
C1 C2 C12 C11 -178.3(2) . . . . ?
C3 C2 C12 C11 1.4(3) . . . . ?
C10 C11 C12 N1 -138.4(2) . . . . ?
C10 C11 C12 C2 39.7(3) . . . . ?
C19 C14 C15 C16 0.2(4) . . . . ?
N2 C14 C15 C16 -178.4(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C17 C18 C19 C14 0.3(5) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
N2 C14 C19 C18 178.5(2) . . . . ?
N1 C13 C21 C1 -0.4(3) . . . . ?
N2 C13 C21 C1 177.54(19) . . . . ?
N1 C13 C21 C20 -179.1(2) . . . . ?
N2 C13 C21 C20 -1.1(2) . . . . ?
C2 C1 C21 C13 2.0(3) . . . . ?
C23 C1 C21 C13 -175.24(19) . . . . ?
C2 C1 C21 C20 -179.9(3) . . . . ?
C23 C1 C21 C20 2.9(4) . . . . ?
N3 C20 C21 C13 1.0(3) . . . . ?
C22 C20 C21 C13 -176.7(3) . . . . ?
N3 C20 C21 C1 -177.3(3) . . . . ?
C22 C20 C21 C1 5.0(5) . . . . ?
C21 C1 C23 C28 104.3(2) . . . . ?
C2 C1 C23 C28 -72.8(3) . . . . ?
C21 C1 C23 C24 -73.1(3) . . . . ?
C2 C1 C23 C24 109.9(3) . . . . ?
C28 C23 C24 C25 1.1(3) . . . . ?
C1 C23 C24 C25 178.5(2) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C24 C25 C26 C29 178.5(2) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C29 C26 C27 C28 -178.2(2) . . . . ?
C26 C27 C28 C23 -0.2(3) . . . . ?
C24 C23 C28 C27 -0.8(3) . . . . ?
C1 C23 C28 C27 -178.2(2) . . . . ?
C2 C12 N1 C13 2.0(3) . . . . ?
C11 C12 N1 C13 179.9(2) . . . . ?
N2 C13 N1 C12 -179.2(2) . . . . ?
C21 C13 N1 C12 -1.6(3) . . . . ?
N1 C13 N2 N3 178.8(2) . . . . ?
C21 C13 N2 N3 0.9(3) . . . . ?
N1 C13 N2 C14 0.5(4) . . . . ?
C21 C13 N2 C14 -177.4(2) . . . . ?
C15 C14 N2 C13 -20.1(4) . . . . ?
C19 C14 N2 C13 161.3(2) . . . . ?
C15 C14 N2 N3 161.8(2) . . . . ?
C19 C14 N2 N3 -16.9(3) . . . . ?
C21 C20 N3 N2 -0.5(3) . . . . ?
C22 C20 N3 N2 177.6(2) . . . . ?
C13 N2 N3 C20 -0.3(3) . . . . ?
C14 N2 N3 C20 178.3(2) . . . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.043

_shelxl_version_number           2014/6

