# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_chh
_database_code_depnum_ccdc_archive 'CCDC 1040955'
_audit_update_record             
;
2014-12-25 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '2, 6,10-tributyl-1,5,9-triazacoronene'
_chemical_name_common            
2,6,10-tributylbenzo[lmn]phenanthridino[2,1,10,9-defgh][2,8]phenanthroline
_chemical_melting_point          '>523 K'
_chemical_formula_moiety         C33H33N3
_chemical_formula_sum            'C33 H33 N3'
_chemical_formula_weight         471.62

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

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

_cell_length_a                   8.299(16)
_cell_length_b                   12.11(2)
_cell_length_c                   13.39(3)
_cell_angle_alpha                76.13(2)
_cell_angle_beta                 87.13(3)
_cell_angle_gamma                87.08(3)
_cell_volume                     1304(4)
_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       needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9867
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6410
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4478
_reflns_number_gt                2560
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1655P)²+0.0000P] 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         4478
_refine_ls_number_parameters     327
_refine_ls_number_restraints     842
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.3043
_refine_ls_wR_factor_gt          0.2619
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.301
_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
C17 C 0.3554(4) 0.3124(3) 0.4996(2) 0.0411(7) Uani 1 1 d U . .
C25 C 0.1995(4) 0.4552(2) 0.5714(2) 0.0382(7) Uani 1 1 d U . .
C23 C 0.1909(4) 0.6545(3) 0.4775(2) 0.0416(7) Uani 1 1 d U . .
C19 C 0.3452(4) 0.5136(3) 0.4038(2) 0.0402(7) Uani 1 1 d U . .
C15 C 0.2100(4) 0.2543(3) 0.6655(2) 0.0450(8) Uani 1 1 d U . .
C6 C 0.5001(4) 0.3728(3) 0.3311(2) 0.0409(7) Uani 1 1 d U . .
N1 N 0.4894(3) 0.5720(2) 0.23774(19) 0.0477(7) Uani 1 1 d . . .
N3 N 0.0460(3) 0.5962(2) 0.64334(19) 0.0454(7) Uani 1 1 d . . .
C27 C 0.0524(4) 0.3961(3) 0.7347(2) 0.0471(8) Uani 1 1 d U . .
H27 H -0.0163 0.4139 0.7861 0.056 Uiso 1 1 calc R . .
C21 C 0.3381(4) 0.7115(3) 0.3123(2) 0.0485(8) Uani 1 1 d U . .
H21 H 0.3685 0.7688 0.2557 0.058 Uiso 1 1 calc R . .
C8 C 0.5103(4) 0.1724(3) 0.4270(2) 0.0499(8) Uani 1 1 d U . .
H8 H 0.5481 0.0978 0.4315 0.060 Uiso 1 1 calc R . .
N2 N 0.3658(3) 0.1131(2) 0.5925(2) 0.0515(8) Uani 1 1 d . . .
C30 C 0.0286(4) 0.7969(3) 0.5610(2) 0.0489(8) Uani 1 1 d U . .
H30A H -0.0386 0.8237 0.5021 0.059 Uiso 1 1 calc R . .
H30B H 0.1206 0.8452 0.5512 0.059 Uiso 1 1 calc R . .
C4 C 0.6446(4) 0.4409(3) 0.1558(2) 0.0515(9) Uani 1 1 d U . .
H4A H 0.5919 0.3853 0.1286 0.062 Uiso 1 1 calc R . .
H4B H 0.7468 0.4065 0.1820 0.062 Uiso 1 1 calc R . .
C32 C -0.1346(5) 0.9314(3) 0.6506(3) 0.0634(11) Uani 1 1 d U . .
H32A H -0.0462 0.9829 0.6376 0.076 Uiso 1 1 calc R . .
H32B H -0.2057 0.9536 0.5932 0.076 Uiso 1 1 calc R . .
C11 C 0.2298(5) 0.0420(3) 0.7574(3) 0.0720(11) Uani 1 1 d U . .
H11A H 0.2452 -0.0289 0.7358 0.086 Uiso 1 1 calc R . .
H11B H 0.1166 0.0501 0.7770 0.086 Uiso 1 1 calc R . .
C26 C 0.1002(4) 0.4837(3) 0.6492(2) 0.0423(8) Uani 1 1 d U . .
C10 C 0.2708(4) 0.1389(3) 0.6674(2) 0.0502(8) Uani 1 1 d U . .
C16 C 0.2547(4) 0.3396(3) 0.5800(2) 0.0403(7) Uani 1 1 d U . .
C18 C 0.4012(4) 0.3984(2) 0.4115(2) 0.0389(7) Uani 1 1 d U . .
C9 C 0.4089(4) 0.1978(3) 0.5083(2) 0.0449(8) Uani 1 1 d U . .
C24 C 0.2460(4) 0.5416(2) 0.4837(2) 0.0385(7) Uani 1 1 d U . .
C28 C 0.1059(4) 0.2855(3) 0.7429(2) 0.0500(8) Uani 1 1 d U . .
H28 H 0.0736 0.2298 0.8001 0.060 Uiso 1 1 calc R . .
C7 C 0.5532(4) 0.2555(3) 0.3425(2) 0.0489(8) Uani 1 1 d U . .
H7 H 0.6188 0.2356 0.2907 0.059 Uiso 1 1 calc R . .
C20 C 0.3935(4) 0.5974(3) 0.3169(2) 0.0421(8) Uani 1 1 d U . .
C3 C 0.6794(4) 0.5441(3) 0.0667(2) 0.0571(10) Uani 1 1 d U . .
H3A H 0.5779 0.5829 0.0440 0.069 Uiso 1 1 calc R . .
H3B H 0.7420 0.5966 0.0918 0.069 Uiso 1 1 calc R . .
C5 C 0.5416(4) 0.4650(3) 0.2442(2) 0.0437(8) Uani 1 1 d U . .
C22 C 0.2412(4) 0.7390(3) 0.3890(2) 0.0462(8) Uani 1 1 d U . .
H22 H 0.2073 0.8146 0.3835 0.055 Uiso 1 1 calc R . .
C2 C 0.7698(5) 0.5138(3) -0.0241(3) 0.0644(11) Uani 1 1 d U . .
H2A H 0.7046 0.4649 -0.0520 0.077 Uiso 1 1 calc R . .
H2B H 0.8687 0.4713 -0.0010 0.077 Uiso 1 1 calc R . .
C1 C 0.8108(6) 0.6166(4) -0.1079(3) 0.0852(14) Uani 1 1 d U . .
H1A H 0.7132 0.6579 -0.1325 0.128 Uiso 1 1 calc R . .
H1B H 0.8686 0.5927 -0.1636 0.128 Uiso 1 1 calc R . .
H1C H 0.8768 0.6648 -0.0812 0.128 Uiso 1 1 calc R . .
C12 C 0.3304(6) 0.0343(4) 0.8520(3) 0.1029(15) Uani 1 1 d U . .
H12A H 0.3391 0.1112 0.8601 0.123 Uiso 1 1 calc R . .
H12B H 0.4384 0.0074 0.8359 0.123 Uiso 1 1 calc R . .
C29 C 0.0894(4) 0.6763(3) 0.5627(2) 0.0417(8) Uani 1 1 d U . .
C33 C -0.2268(6) 0.9419(3) 0.7485(4) 0.0926(16) Uani 1 1 d U . .
H33A H -0.3224 0.8987 0.7568 0.139 Uiso 1 1 calc R . .
H33B H -0.2566 1.0205 0.7444 0.139 Uiso 1 1 calc R . .
H33C H -0.1600 0.9133 0.8063 0.139 Uiso 1 1 calc R . .
C31 C -0.0679(4) 0.8106(3) 0.6574(2) 0.0539(9) Uani 1 1 d U . .
H31A H -0.1570 0.7596 0.6694 0.065 Uiso 1 1 calc R . .
H31B H 0.0009 0.7882 0.7159 0.065 Uiso 1 1 calc R . .
C14 C 0.2933(16) -0.1508(8) 0.9539(8) 0.247(4) Uani 1 1 d DU . .
H14A H 0.2600 -0.1972 1.0196 0.371 Uiso 1 1 calc R . .
H14B H 0.4042 -0.1696 0.9386 0.371 Uiso 1 1 calc R . .
H14C H 0.2271 -0.1645 0.9017 0.371 Uiso 1 1 calc R . .
C13 C 0.2774(11) -0.0387(7) 0.9563(6) 0.182(3) Uani 1 1 d DU . .
H13A H 0.3435 -0.0245 1.0093 0.219 Uiso 1 1 calc R . .
H13B H 0.1658 -0.0194 0.9724 0.219 Uiso 1 1 calc R . .


_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
C17 C9 1.414(5) . ?
C17 C16 1.420(4) . ?
C17 C18 1.425(5) . ?
C25 C26 1.394(4) . ?
C25 C24 1.424(5) . ?
C25 C16 1.430(5) . ?
C23 C24 1.404(5) . ?
C23 C22 1.428(5) . ?
C23 C29 1.451(4) . ?
C19 C20 1.405(5) . ?
C19 C24 1.412(4) . ?
C19 C18 1.429(5) . ?
C15 C16 1.395(5) . ?
C15 C28 1.425(4) . ?
C15 C10 1.456(5) . ?
C6 C18 1.405(4) . ?
C6 C7 1.440(5) . ?
C6 C5 1.448(5) . ?
N1 C5 1.329(4) . ?
N1 C20 1.378(4) . ?
N3 C29 1.316(4) . ?
N3 C26 1.398(4) . ?
C27 C28 1.369(5) . ?
C27 C26 1.418(5) . ?
C27 H27 0.9300 . ?
C21 C22 1.366(4) . ?
C21 C20 1.423(5) . ?
C21 H21 0.9300 . ?
C8 C7 1.367(5) . ?
C8 C9 1.425(5) . ?
C8 H8 0.9300 . ?
N2 C10 1.330(4) . ?
N2 C9 1.377(4) . ?
C30 C29 1.516(5) . ?
C30 C31 1.523(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C4 C5 1.502(5) . ?
C4 C3 1.534(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C32 C33 1.513(5) . ?
C32 C31 1.521(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C11 C10 1.505(5) . ?
C11 C12 1.533(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C28 H28 0.9300 . ?
C7 H7 0.9300 . ?
C3 C2 1.507(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C22 H22 0.9300 . ?
C2 C1 1.503(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 C13 1.520(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C14 C13 1.365(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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
C9 C17 C16 118.8(3) . . ?
C9 C17 C18 120.4(3) . . ?
C16 C17 C18 120.8(3) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 C16 120.0(3) . . ?
C24 C25 C16 120.3(3) . . ?
C24 C23 C22 117.6(3) . . ?
C24 C23 C29 117.2(3) . . ?
C22 C23 C29 125.2(3) . . ?
C20 C19 C24 121.4(3) . . ?
C20 C19 C18 118.6(3) . . ?
C24 C19 C18 120.0(3) . . ?
C16 C15 C28 118.0(3) . . ?
C16 C15 C10 117.1(3) . . ?
C28 C15 C10 124.9(3) . . ?
C18 C6 C7 116.7(3) . . ?
C18 C6 C5 118.2(3) . . ?
C7 C6 C5 125.1(3) . . ?
C5 N1 C20 119.3(3) . . ?
C29 N3 C26 119.3(3) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 N2 C9 119.6(3) . . ?
C29 C30 C31 115.0(3) . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C5 C4 C3 115.9(3) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C33 C32 C31 111.8(3) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C10 C11 C12 114.3(4) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C25 C26 N3 121.1(3) . . ?
C25 C26 C27 118.8(3) . . ?
N3 C26 C27 120.0(3) . . ?
N2 C10 C15 122.9(3) . . ?
N2 C10 C11 116.5(3) . . ?
C15 C10 C11 120.5(3) . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 C25 120.8(3) . . ?
C17 C16 C25 119.0(3) . . ?
C6 C18 C19 118.9(3) . . ?
C6 C18 C17 121.5(3) . . ?
C19 C18 C17 119.6(3) . . ?
N2 C9 C17 121.5(3) . . ?
N2 C9 C8 120.6(3) . . ?
C17 C9 C8 117.9(3) . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 C25 119.2(3) . . ?
C19 C24 C25 120.3(3) . . ?
C27 C28 C15 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
C15 C28 H28 119.3 . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
N1 C20 C19 122.4(3) . . ?
N1 C20 C21 120.2(3) . . ?
C19 C20 C21 117.4(3) . . ?
C2 C3 C4 113.7(3) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N1 C5 C6 122.6(3) . . ?
N1 C5 C4 117.5(3) . . ?
C6 C5 C4 119.9(3) . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C3 C2 C1 112.8(3) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12A 107.2 . . ?
C13 C12 H12A 107.2 . . ?
C11 C12 H12B 107.2 . . ?
C13 C12 H12B 107.2 . . ?
H12A C12 H12B 106.8 . . ?
N3 C29 C23 123.5(3) . . ?
N3 C29 C30 116.9(3) . . ?
C23 C29 C30 119.6(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C31 C30 113.5(3) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C13 C12 109.2(8) . . ?
C14 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?

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
C24 C25 C26 N3 -0.5(5) . . . . ?
C16 C25 C26 N3 179.3(3) . . . . ?
C24 C25 C26 C27 178.7(3) . . . . ?
C16 C25 C26 C27 -1.6(5) . . . . ?
C29 N3 C26 C25 0.2(5) . . . . ?
C29 N3 C26 C27 -179.0(3) . . . . ?
C28 C27 C26 C25 1.8(5) . . . . ?
C28 C27 C26 N3 -179.0(3) . . . . ?
C9 N2 C10 C15 -0.6(5) . . . . ?
C9 N2 C10 C11 -179.6(3) . . . . ?
C16 C15 C10 N2 0.4(5) . . . . ?
C28 C15 C10 N2 178.8(3) . . . . ?
C16 C15 C10 C11 179.3(3) . . . . ?
C28 C15 C10 C11 -2.3(6) . . . . ?
C12 C11 C10 N2 100.0(4) . . . . ?
C12 C11 C10 C15 -78.9(5) . . . . ?
C28 C15 C16 C17 -178.6(3) . . . . ?
C10 C15 C16 C17 -0.1(5) . . . . ?
C28 C15 C16 C25 1.0(5) . . . . ?
C10 C15 C16 C25 179.5(3) . . . . ?
C9 C17 C16 C15 0.0(5) . . . . ?
C18 C17 C16 C15 179.6(3) . . . . ?
C9 C17 C16 C25 -179.6(3) . . . . ?
C18 C17 C16 C25 -0.1(5) . . . . ?
C26 C25 C16 C15 0.2(5) . . . . ?
C24 C25 C16 C15 179.9(3) . . . . ?
C26 C25 C16 C17 179.8(3) . . . . ?
C24 C25 C16 C17 -0.4(5) . . . . ?
C7 C6 C18 C19 -180.0(3) . . . . ?
C5 C6 C18 C19 0.4(5) . . . . ?
C7 C6 C18 C17 -0.2(5) . . . . ?
C5 C6 C18 C17 -179.8(3) . . . . ?
C20 C19 C18 C6 -1.0(5) . . . . ?
C24 C19 C18 C6 -179.8(3) . . . . ?
C20 C19 C18 C17 179.2(3) . . . . ?
C24 C19 C18 C17 0.4(5) . . . . ?
C9 C17 C18 C6 -0.1(5) . . . . ?
C16 C17 C18 C6 -179.7(3) . . . . ?
C9 C17 C18 C19 179.7(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C10 N2 C9 C17 0.5(5) . . . . ?
C10 N2 C9 C8 -179.9(3) . . . . ?
C16 C17 C9 N2 -0.2(5) . . . . ?
C18 C17 C9 N2 -179.8(3) . . . . ?
C16 C17 C9 C8 -179.8(3) . . . . ?
C18 C17 C9 C8 0.6(5) . . . . ?
C7 C8 C9 N2 179.5(3) . . . . ?
C7 C8 C9 C17 -0.9(5) . . . . ?
C22 C23 C24 C19 -1.1(5) . . . . ?
C29 C23 C24 C19 180.0(3) . . . . ?
C22 C23 C24 C25 179.4(3) . . . . ?
C29 C23 C24 C25 0.5(5) . . . . ?
C20 C19 C24 C23 0.9(5) . . . . ?
C18 C19 C24 C23 179.7(3) . . . . ?
C20 C19 C24 C25 -179.7(3) . . . . ?
C18 C19 C24 C25 -0.9(5) . . . . ?
C26 C25 C24 C23 0.1(5) . . . . ?
C16 C25 C24 C23 -179.6(3) . . . . ?
C26 C25 C24 C19 -179.4(3) . . . . ?
C16 C25 C24 C19 0.9(5) . . . . ?
C26 C27 C28 C15 -0.6(5) . . . . ?
C16 C15 C28 C27 -0.8(5) . . . . ?
C10 C15 C28 C27 -179.2(3) . . . . ?
C9 C8 C7 C6 0.6(5) . . . . ?
C18 C6 C7 C8 0.0(5) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C5 N1 C20 C19 -1.5(5) . . . . ?
C5 N1 C20 C21 179.1(3) . . . . ?
C24 C19 C20 N1 -179.6(3) . . . . ?
C18 C19 C20 N1 1.6(5) . . . . ?
C24 C19 C20 C21 -0.2(5) . . . . ?
C18 C19 C20 C21 -179.0(3) . . . . ?
C22 C21 C20 N1 179.2(3) . . . . ?
C22 C21 C20 C19 -0.2(5) . . . . ?
C5 C4 C3 C2 -174.6(3) . . . . ?
C20 N1 C5 C6 0.8(5) . . . . ?
C20 N1 C5 C4 179.4(3) . . . . ?
C18 C6 C5 N1 -0.3(5) . . . . ?
C7 C6 C5 N1 -179.9(3) . . . . ?
C18 C6 C5 C4 -178.9(3) . . . . ?
C7 C6 C5 C4 1.5(5) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 C6 179.0(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C24 C23 C22 C21 0.7(5) . . . . ?
C29 C23 C22 C21 179.5(3) . . . . ?
C4 C3 C2 C1 -176.8(3) . . . . ?
C10 C11 C12 C13 164.8(5) . . . . ?
C26 N3 C29 C23 0.5(5) . . . . ?
C26 N3 C29 C30 -179.4(3) . . . . ?
C24 C23 C29 N3 -0.9(5) . . . . ?
C22 C23 C29 N3 -179.7(3) . . . . ?
C24 C23 C29 C30 179.0(3) . . . . ?
C22 C23 C29 C30 0.2(5) . . . . ?
C31 C30 C29 N3 3.6(5) . . . . ?
C31 C30 C29 C23 -176.3(3) . . . . ?
C33 C32 C31 C30 -178.9(3) . . . . ?
C29 C30 C31 C32 -176.9(3) . . . . ?
C11 C12 C13 C14 68.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.059
_exptl_crystal_recrystallization_method 'THF-CH3CN diffusion'
_chemical_compound_source        No
_exptl_crystal_preparation       Luminescent
