# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_jilindaxue02_sq
_database_code_depnum_ccdc_archive 'CCDC 1031693'
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;
_audit_creation_date             2016-01-18
_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H30 N4, CH2Cl2'
_chemical_formula_sum            'C49 H32 Cl2 N4'
_chemical_formula_weight         662.76
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.549
_cell_length_b                   30.549
_cell_length_c                   11.026
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8911.3
_cell_formula_units_Z            9
_cell_measurement_reflns_used    3387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2009)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18343
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         1.333
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2708
_reflns_number_total             4512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1141P)²+3.4875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2098
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.23306(11) -0.00146(9) 1.2444(2) 0.0652(8) Uani 1 1 d . . . . .
H1 H 0.2196 -0.0062 1.3221 0.078 Uiso 1 1 calc R . . . .
C2 C 0.26335(12) -0.02047(10) 1.2140(3) 0.0702(8) Uani 1 1 d . . . . .
H2 H 0.2702 -0.0388 1.2708 0.084 Uiso 1 1 calc R . . . .
C3 C 0.28428(11) -0.01270(10) 1.0984(3) 0.0678(7) Uani 1 1 d . . . . .
H3 H 0.3059 -0.0250 1.0803 0.081 Uiso 1 1 calc R . . . .
C4 C 0.27403(10) 0.01260(10) 1.0105(2) 0.0621(7) Uani 1 1 d . . . . .
H4 H 0.2879 0.0172 0.9333 0.075 Uiso 1 1 calc R . . . .
C5 C 0.24221(9) 0.03120(8) 1.0406(2) 0.0521(6) Uani 1 1 d . . . . .
C6 C 0.22231(10) 0.02518(9) 1.1581(2) 0.0564(7) Uani 1 1 d . . . . .
C7 C 0.19423(11) 0.05140(10) 1.1621(2) 0.0630(7) Uani 1 1 d . . . . .
C8 C 0.16705(16) 0.05882(14) 1.2525(3) 0.0958(11) Uani 1 1 d . . . . .
H8 H 0.1652 0.0460 1.3300 0.115 Uiso 1 1 calc R . . . .
C9 C 0.14299(19) 0.08516(18) 1.2266(4) 0.1244(16) Uani 1 1 d . . . . .
H9 H 0.1247 0.0903 1.2867 0.149 Uiso 1 1 calc R . . . .
C10 C 0.14575(17) 0.10434(15) 1.1109(4) 0.1114(14) Uani 1 1 d . . . . .
H10 H 0.1287 0.1218 1.0950 0.134 Uiso 1 1 calc R . . . .
C11 C 0.17265(13) 0.09838(11) 1.0195(3) 0.0793(9) Uani 1 1 d . . . . .
H11 H 0.1740 0.1113 0.9423 0.095 Uiso 1 1 calc R . . . .
C12 C 0.19792(10) 0.07226(9) 1.0465(2) 0.0603(7) Uani 1 1 d . . . . .
C13 C 0.23859(10) 0.07317(9) 0.8482(2) 0.0541(6) Uani 1 1 d . . . . .
C14 C 0.23423(11) 0.03733(9) 0.7644(2) 0.0628(7) Uani 1 1 d . . . . .
H14 H 0.2222 0.0041 0.7885 0.075 Uiso 1 1 calc R . . . .
C15 C 0.24781(10) 0.05117(9) 0.6458(2) 0.0609(7) Uani 1 1 d . . . . .
H15 H 0.2451 0.0269 0.5909 0.073 Uiso 1 1 calc R . . . .
C16 C 0.26549(9) 0.10033(9) 0.6050(2) 0.0509(6) Uani 1 1 d . . . . .
C17 C 0.26831(9) 0.13541(9) 0.6910(2) 0.0529(6) Uani 1 1 d . . . . .
H17 H 0.2793 0.1685 0.6670 0.063 Uiso 1 1 calc R . . . .
C18 C 0.25522(9) 0.12197(9) 0.8100(2) 0.0518(6) Uani 1 1 d . . . . .
H18 H 0.2576 0.1460 0.8654 0.062 Uiso 1 1 calc R . . . .
C19 C 0.28111(9) 0.11157(9) 0.4788(2) 0.0533(6) Uani 1 1 d . . . . .
H19 H 0.2823 0.0855 0.4380 0.064 Uiso 1 1 calc R . . . .
C20 C 0.29411(9) 0.15271(8) 0.4107(2) 0.0470(6) Uani 1 1 d . . . . .
C21 C 0.29007(10) 0.19475(10) 0.4565(2) 0.0539(6) Uani 1 1 d . . . . .
C22 C 0.31411(8) 0.15979(8) 0.28580(19) 0.0453(5) Uani 1 1 d . . . . .
C23 C 0.33755(10) 0.13368(9) 0.2434(2) 0.0545(6) Uani 1 1 d . . . . .
H23 H 0.3408 0.1114 0.2949 0.065 Uiso 1 1 calc R . . . .
C24 C 0.35585(10) 0.14015(9) 0.1277(2) 0.0538(6) Uani 1 1 d . . . . .
H24 H 0.3709 0.1218 0.1019 0.065 Uiso 1 1 calc R . . . .
N1 N 0.22693(8) 0.05972(7) 0.97221(17) 0.0555(6) Uani 1 1 d . . . . .
N2 N 0.28779(10) 0.22940(10) 0.4878(2) 0.0738(7) 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 H1 0.9300 . ?
C1 C2 1.358(4) . ?
C1 C6 1.393(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C5 C6 1.404(3) . ?
C5 N1 1.397(3) . ?
C6 C7 1.437(4) . ?
C7 C8 1.386(4) . ?
C7 C12 1.404(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(4) . ?
C12 N1 1.394(3) . ?
C13 C14 1.387(3) . ?
C13 C18 1.378(3) . ?
C13 N1 1.421(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(3) . ?
C16 C17 1.401(3) . ?
C16 C19 1.455(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.343(3) . ?
C20 C21 1.442(3) . ?
C20 C22 1.478(3) . ?
C21 N2 1.148(3) . ?
C22 C23 1.392(3) . ?
C22 C24 1.391(3) 13 ?
C23 H23 0.9300 . ?
C23 C24 1.367(3) . ?
C24 C22 1.391(3) 13 ?
C24 H24 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
C2 C1 H1 120.3 . . ?
C2 C1 C6 119.5(3) . . ?
C6 C1 H1 120.3 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.8(2) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 N1 130.3(2) . . ?
N1 C5 C6 108.8(2) . . ?
C1 C6 C5 119.5(3) . . ?
C1 C6 C7 133.3(2) . . ?
C5 C6 C7 107.2(2) . . ?
C8 C7 C6 133.3(3) . . ?
C8 C7 C12 119.8(3) . . ?
C12 C7 C6 106.9(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117.4(3) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 N1 130.0(2) . . ?
N1 C12 C7 109.1(2) . . ?
C14 C13 N1 120.1(2) . . ?
C18 C13 C14 119.3(2) . . ?
C18 C13 N1 120.7(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.3(2) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 116.6(2) . . ?
C15 C16 C19 117.9(2) . . ?
C17 C16 C19 125.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C16 C19 H19 114.2 . . ?
C20 C19 C16 131.6(2) . . ?
C20 C19 H19 114.2 . . ?
C19 C20 C21 121.4(2) . . ?
C19 C20 C22 124.4(2) . . ?
C21 C20 C22 114.19(19) . . ?
N2 C21 C20 176.7(3) . . ?
C23 C22 C20 121.5(2) . . ?
C24 C22 C20 121.5(2) 13 . ?
C24 C22 C23 117.0(2) 13 . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C24 H24 119.2 13 . ?
C23 C24 C22 121.7(2) . 13 ?
C23 C24 H24 119.2 . . ?
C5 N1 C13 125.9(2) . . ?
C12 N1 C5 108.10(19) . . ?
C12 N1 C13 126.0(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
C1 C2 C3 C4 -2.2(4) . . . . ?
C1 C6 C7 C8 -1.4(6) . . . . ?
C1 C6 C7 C12 178.4(3) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C1 C6 C7 -176.8(3) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C3 C4 C5 N1 177.2(2) . . . . ?
C4 C5 C6 C1 -2.5(4) . . . . ?
C4 C5 C6 C7 176.0(2) . . . . ?
C4 C5 N1 C12 -175.4(3) . . . . ?
C4 C5 N1 C13 5.1(4) . . . . ?
C5 C6 C7 C8 -179.5(3) . . . . ?
C5 C6 C7 C12 0.2(3) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C6 C5 N1 C12 0.7(3) . . . . ?
C6 C5 N1 C13 -178.8(2) . . . . ?
C6 C7 C8 C9 -178.4(4) . . . . ?
C6 C7 C12 C11 177.2(3) . . . . ?
C6 C7 C12 N1 0.2(3) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C7 C12 N1 C5 -0.5(3) . . . . ?
C7 C12 N1 C13 178.9(2) . . . . ?
C8 C7 C12 C11 -3.1(4) . . . . ?
C8 C7 C12 N1 180.0(3) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 C7 2.3(5) . . . . ?
C10 C11 C12 N1 178.5(3) . . . . ?
C11 C12 N1 C5 -177.2(3) . . . . ?
C11 C12 N1 C13 2.3(5) . . . . ?
C12 C7 C8 C9 1.9(5) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
C14 C13 N1 C5 44.9(4) . . . . ?
C14 C13 N1 C12 -134.5(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C14 C15 C16 C19 177.1(3) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C15 C16 C19 C20 171.5(3) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C16 C19 C20 C21 -5.5(4) . . . . ?
C16 C19 C20 C22 173.6(2) . . . . ?
C17 C16 C19 C20 -10.8(5) . . . . ?
C18 C13 C14 C15 1.8(4) . . . . ?
C18 C13 N1 C5 -133.8(3) . . . . ?
C18 C13 N1 C12 46.8(4) . . . . ?
C19 C16 C17 C18 -176.4(2) . . . . ?
C19 C20 C22 C23 -22.9(4) . . . . ?
C19 C20 C22 C24 157.7(2) . . . 13 ?
C20 C22 C23 C24 179.7(2) . . . . ?
C21 C20 C22 C23 156.2(2) . . . . ?
C21 C20 C22 C24 -23.2(3) . . . 13 ?
C22 C23 C24 C22 0.9(4) . . . 13 ?
C24 C22 C23 C24 -0.9(4) 13 . . . ?
N1 C5 C6 C1 -179.0(2) . . . . ?
N1 C5 C6 C7 -0.6(3) . . . . ?
N1 C13 C14 C15 -177.0(2) . . . . ?
N1 C13 C18 C17 177.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.004 603.5 139.0
2 0.333 0.667 0.127 603.1 138.9
3 0.667 0.333 0.794 603.1 138.9

