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

####################################################################### 
# 
# 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_4aab
_database_code_depnum_ccdc_archive 'CCDC 1478558'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;
_audit_creation_date             2016-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_systematic        
"13-(tert-butylamino)-5,6-dihydropyrido[2',1':2,3]imidazo[5,1-a]isoquinolin-7-ium bromide"
_chemical_formula_moiety         'Br, C19 H22 N3'
_chemical_formula_sum            'C19 H22 Br N3'
_chemical_formula_weight         372.31
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.8675(5)
_cell_length_b                   10.2949(5)
_cell_length_c                   11.0351(6)
_cell_angle_alpha                117.594(5)
_cell_angle_beta                 105.751(5)
_cell_angle_gamma                97.854(4)
_cell_volume                     909.81(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    300
_cell_measurement_theta_max      70.7720
_cell_measurement_theta_min      4.8410
_exptl_absorpt_coefficient_mu    3.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3589
_exptl_crystal_F_000             383.5114
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7192
_diffrn_reflns_theta_full        70.7010
_diffrn_reflns_theta_max         70.70
_diffrn_reflns_theta_min         4.87
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9692
_diffrn_measured_fraction_theta_max 0.9692
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   50.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -28.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00  -16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  4 omega   56.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   26.00  122.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
 10 omega   -8.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 11 omega   45.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 12 omega   50.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
 13 omega  137.00  171.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 15 omega   58.00  131.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
 16 omega   78.00  170.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 18 omega   59.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 19 omega   87.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 20 omega   64.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 21 omega   42.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 22 omega   41.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 25 omega   49.00  152.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 26 omega   59.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 27 omega -104.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -38.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega -101.00  -12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -63.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
 29 omega -101.00  -12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -63.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 30 omega  -17.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 31 omega  -17.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000 -120.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1545240000
_diffrn_orient_matrix_UB_12      -0.0025436000
_diffrn_orient_matrix_UB_13      -0.0830177000
_diffrn_orient_matrix_UB_21      0.0719885000
_diffrn_orient_matrix_UB_22      0.1273667000
_diffrn_orient_matrix_UB_23      -0.0200914000
_diffrn_orient_matrix_UB_31      0.0020700000
_diffrn_orient_matrix_UB_32      -0.1235373000
_diffrn_orient_matrix_UB_33      -0.1474435000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              10
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3192
_reflns_number_total             3402
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.6119
_refine_diff_density_min         -0.6474
_refine_diff_density_rms         0.0836
_refine_ls_d_res_high            0.8168
_refine_ls_d_res_low             9.0792
_refine_ls_goodness_of_fit_ref   1.0500
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+0.0870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0939
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C12(H12), C14(H14), C9(H9), C6(H6), C8(H8), C7(H7)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C17(H17a,H17b,H17c), C19(H19a,H19b,H19c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Br1 Br 0.86050(2) 0.11739(3) 0.28732(2) 0.05786(11) Uani 1.000000 .
N1 N 1.45718(17) 0.15583(18) 0.36348(18) 0.0431(3) Uani 1.000000 .
N2 N 1.32867(18) 0.1471(2) 0.49350(19) 0.0458(4) Uani 1.000000 .
N3 N 1.71057(18) 0.2822(2) 0.5555(2) 0.0472(4) Uani 1.000000 .
C13 C 1.2190(2) 0.0205(3) 0.1013(2) 0.0546(5) Uani 1.000000 .
H13 H 1.1396(2) -0.0241(3) 0.0116(2) 0.0655(6) Uiso 1.000000 R
C1 C 1.5593(2) 0.2210(2) 0.5095(2) 0.0443(4) Uani 1.000000 .
C11 C 1.3162(2) 0.1104(2) 0.3560(2) 0.0447(4) Uani 1.000000 .
C15 C 1.4818(2) 0.1311(2) 0.2384(2) 0.0493(4) Uani 1.000000 .
H15 H 1.5773(2) 0.1596(2) 0.2427(2) 0.0592(5) Uiso 1.000000 R
C12 C 1.1937(2) 0.0428(2) 0.2247(2) 0.0503(4) Uani 1.000000 .
H12 H 1.0983(2) 0.0138(2) 0.2206(2) 0.0604(5) Uiso 1.000000 R
C10 C 1.5134(2) 0.2505(2) 0.7411(2) 0.0498(4) Uani 1.000000 .
C3 C 1.2073(2) 0.1148(3) 0.5388(3) 0.0544(5) Uani 1.000000 .
H3a H 1.1159(2) 0.1133(3) 0.4760(3) 0.0653(6) Uiso 1.000000 R
H3b H 1.1933(2) 0.0151(3) 0.5297(3) 0.0653(6) Uiso 1.000000 R
C2 C 1.4760(2) 0.2105(2) 0.5878(2) 0.0460(4) Uani 1.000000 .
C16 C 1.7790(2) 0.4502(2) 0.6174(3) 0.0527(5) Uani 1.000000 .
C14 C 1.3639(2) 0.0644(3) 0.1092(2) 0.0525(5) Uani 1.000000 .
H14 H 1.3790(2) 0.0474(3) 0.0241(2) 0.0630(6) Uiso 1.000000 R
C5 C 1.3991(3) 0.2629(3) 0.7953(3) 0.0566(5) Uani 1.000000 .
C4 C 1.2479(3) 0.2404(3) 0.6982(3) 0.0634(6) Uani 1.000000 .
H4a H 1.2440(3) 0.3363(3) 0.7031(3) 0.0761(7) Uiso 1.000000 R
H4b H 1.1759(3) 0.2138(3) 0.7344(3) 0.0761(7) Uiso 1.000000 R
C9 C 1.6550(3) 0.2736(3) 0.8312(3) 0.0596(5) Uani 1.000000 .
H9 H 1.7298(3) 0.2642(3) 0.7943(3) 0.0716(6) Uiso 1.000000 R
C6 C 1.4338(3) 0.3010(3) 0.9414(3) 0.0706(7) Uani 1.000000 .
H6 H 1.3602(3) 0.3108(3) 0.9798(3) 0.0848(8) Uiso 1.000000 R
C18 C 1.9454(3) 0.4769(3) 0.6757(3) 0.0751(7) Uani 1.000000 .
H18a H 1.9724(5) 0.459(3) 0.7558(17) 0.1126(11) Uiso 1.000000 GR
H18b H 1.9717(5) 0.4073(19) 0.5977(7) 0.1126(11) Uiso 1.000000 GR
H18c H 1.9969(3) 0.5811(8) 0.710(2) 0.1126(11) Uiso 1.000000 GR
C8 C 1.6852(3) 0.3104(3) 0.9746(3) 0.0715(7) Uani 1.000000 .
H8 H 1.7800(3) 0.3258(3) 1.0346(3) 0.0858(8) Uiso 1.000000 R
C17 C 1.7387(3) 0.4904(3) 0.4980(3) 0.0706(6) Uani 1.000000 .
H17a H 1.765(2) 0.426(2) 0.4182(13) 0.1059(10) Uiso 1.000000 GR
H17b H 1.6341(5) 0.475(3) 0.4616(19) 0.1059(10) Uiso 1.000000 GR
H17c H 1.791(2) 0.5963(9) 0.5392(8) 0.1059(10) Uiso 1.000000 GR
C7 C 1.5732(4) 0.3243(3) 1.0291(3) 0.0760(8) Uani 1.000000 .
H7 H 1.5934(4) 0.3497(3) 1.1262(3) 0.0912(9) Uiso 1.000000 R
C19 C 1.7307(4) 0.5473(3) 0.7408(3) 0.0786(8) Uani 1.000000 .
H19a H 1.6251(5) 0.524(2) 0.7024(6) 0.1179(12) Uiso 1.000000 GR
H19b H 1.760(2) 0.525(2) 0.8175(12) 0.1179(12) Uiso 1.000000 GR
H19c H 1.777(2) 0.6545(3) 0.7806(19) 0.1179(12) Uiso 1.000000 GR
H3 H 1.741(3) 0.230(3) 0.499(3) 0.052(7) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.412(3) . ?
N1 C11 1.372(2) . ?
N1 C15 1.379(2) . ?
N2 C11 1.348(3) . ?
N2 C3 1.471(2) . ?
N2 C2 1.383(3) . ?
N3 C1 1.385(2) . ?
N3 C16 1.500(3) . ?
C13 C12 1.371(3) . ?
C13 C14 1.405(3) . ?
C1 C2 1.371(3) . ?
C11 C12 1.390(3) . ?
C15 C14 1.354(3) . ?
C10 C2 1.464(3) . ?
C10 C5 1.408(3) . ?
C10 C9 1.390(3) . ?
C3 C4 1.516(3) . ?
C16 C18 1.525(3) . ?
C16 C17 1.527(3) . ?
C16 C19 1.517(3) . ?
C5 C4 1.495(3) . ?
C5 C6 1.395(3) . ?
C9 C8 1.376(4) . ?
C6 C7 1.363(4) . ?
C8 C7 1.389(4) . ?

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
C11 N1 C1 109.63(16) . . ?
C15 N1 C1 129.83(16) . . ?
C15 N1 C11 120.52(17) . . ?
C3 N2 C11 126.39(17) . . ?
C2 N2 C11 110.19(16) . . ?
C2 N2 C3 123.25(16) . . ?
C16 N3 C1 120.58(17) . . ?
C14 C13 C12 120.6(2) . . ?
N3 C1 N1 124.28(17) . . ?
C2 C1 N1 105.48(16) . . ?
C2 C1 N3 130.23(19) . . ?
N2 C11 N1 106.51(17) . . ?
C12 C11 N1 121.74(18) . . ?
C12 C11 N2 131.75(18) . . ?
C14 C15 N1 118.61(18) . . ?
C11 C12 C13 117.30(18) . . ?
C5 C10 C2 117.5(2) . . ?
C9 C10 C2 122.3(2) . . ?
C9 C10 C5 120.3(2) . . ?
C4 C3 N2 107.99(18) . . ?
C1 C2 N2 108.12(17) . . ?
C10 C2 N2 118.58(17) . . ?
C10 C2 C1 133.30(19) . . ?
C18 C16 N3 104.82(18) . . ?
C17 C16 N3 111.59(19) . . ?
C17 C16 C18 109.2(2) . . ?
C19 C16 N3 110.31(18) . . ?
C19 C16 C18 111.1(2) . . ?
C19 C16 C17 109.8(2) . . ?
C15 C14 C13 121.2(2) . . ?
C4 C5 C10 119.75(19) . . ?
C6 C5 C10 117.8(2) . . ?
C6 C5 C4 122.4(2) . . ?
C5 C4 C3 111.9(2) . . ?
C8 C9 C10 120.4(3) . . ?
C7 C6 C5 121.5(3) . . ?
C7 C8 C9 119.6(3) . . ?
C8 C7 C6 120.4(2) . . ?

_olex2_submission_original_sample_id 'EXP - 135'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_melting_point          468
_solvent_exptl_crystal_recrystallization_method DCM
