# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_aag9
_database_code_depnum_ccdc_archive 'CCDC 1438274'
_audit_update_record             
;
2015-11-21 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
8,8'-dimethyl-4,4'-diphenyl-2,2'-di-p-tolyl-6,6'-biquinoline
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 N2'
_chemical_formula_weight         616.77

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           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                   19.825(3)
_cell_length_b                   7.4082(10)
_cell_length_c                   22.347(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.552(2)
_cell_angle_gamma                90
_cell_volume                     3266.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6287
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      26.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8176
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32407
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6190
_reflns_number_gt                4355
_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 2014.9-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A colorless crystal of approximate dimensions 0.087 x0.149 x 0.385 mm was mounted on 
a glass fiber and transferred to a Bruker SMART APEX II diffractometer.  The APEX2 
program package was used to determine the unit-cell parameters and for data collection 
(60 sec/frame scan time for a sphere of diffraction data).  The raw frame data was 
processed using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction symmetry 
was 2/m and the systematic absences were consistent with the monoclinic space group 
P21/c that was later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares 
techniques.  The analytical scattering factors for neutral atoms were used throughout 
the analysis.  Hydrogen atoms were included using a riding model.

Least-squares analysis yielded wR2 = 0.1591 and Goof = 1.021 for 437 variables refined 
against 6190 data (0.82Å), R1 = 0.0515 for those 4355 data with I > 2.0sigma(I).  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+0.5587P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6190
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
N1 N -0.13119(8) 0.3376(2) 0.34610(7) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.31392(8) 0.2669(2) 0.18306(7) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.05770(10) 0.3111(3) 0.27635(9) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.05091(10) 0.3508(3) 0.33764(9) 0.0220(5) Uani 1 1 d . . . . .
H2A H 0.0908 0.3718 0.3638 0.026 Uiso 1 1 calc R U . . .
C3 C -0.01044(10) 0.3600(3) 0.36071(9) 0.0233(5) Uani 1 1 d . . . . .
C4 C -0.07100(10) 0.3324(3) 0.32148(9) 0.0202(4) Uani 1 1 d . . . . .
C5 C -0.18774(10) 0.3160(3) 0.31026(9) 0.0204(4) Uani 1 1 d . . . . .
C6 C -0.18723(10) 0.2952(3) 0.24739(9) 0.0214(4) Uani 1 1 d . . . . .
H6A H -0.2291 0.2856 0.2230 0.026 Uiso 1 1 calc R U . . .
C7 C -0.12790(10) 0.2884(3) 0.22089(9) 0.0205(4) Uani 1 1 d . . . . .
C8 C -0.06563(10) 0.3014(3) 0.25912(9) 0.0194(4) Uani 1 1 d . . . . .
C9 C -0.00072(10) 0.2853(3) 0.23862(9) 0.0202(4) Uani 1 1 d . . . . .
H9A H 0.0028 0.2559 0.1977 0.024 Uiso 1 1 calc R U . . .
C10 C -0.01484(11) 0.4011(4) 0.42605(9) 0.0401(6) Uani 1 1 d . . . . .
H10A H 0.0297 0.4394 0.4445 0.060 Uiso 1 1 calc R U . . .
H10B H -0.0293 0.2928 0.4465 0.060 Uiso 1 1 calc R U . . .
H10C H -0.0478 0.4981 0.4298 0.060 Uiso 1 1 calc R U . . .
C11 C -0.25229(10) 0.3195(3) 0.33894(9) 0.0204(4) Uani 1 1 d . . . . .
C12 C -0.31293(10) 0.2542(3) 0.30998(9) 0.0226(5) Uani 1 1 d . . . . .
H12A H -0.3136 0.2081 0.2703 0.027 Uiso 1 1 calc R U . . .
C13 C -0.37201(10) 0.2557(3) 0.33821(9) 0.0245(5) Uani 1 1 d . . . . .
H13A H -0.4127 0.2113 0.3174 0.029 Uiso 1 1 calc R U . . .
C14 C -0.37296(10) 0.3212(3) 0.39651(9) 0.0231(5) Uani 1 1 d . . . . .
C15 C -0.31262(10) 0.3864(3) 0.42533(9) 0.0253(5) Uani 1 1 d . . . . .
H15A H -0.3120 0.4320 0.4651 0.030 Uiso 1 1 calc R U . . .
C16 C -0.25359(10) 0.3862(3) 0.39721(9) 0.0231(5) Uani 1 1 d . . . . .
H16A H -0.2131 0.4323 0.4179 0.028 Uiso 1 1 calc R U . . .
C17 C -0.43779(10) 0.3239(3) 0.42683(10) 0.0314(5) Uani 1 1 d . . . . .
H17A H -0.4273 0.3057 0.4702 0.047 Uiso 1 1 calc R U . . .
H17B H -0.4678 0.2270 0.4104 0.047 Uiso 1 1 calc R U . . .
H17C H -0.4604 0.4406 0.4196 0.047 Uiso 1 1 calc R U . . .
C18 C -0.12971(10) 0.2762(3) 0.15426(9) 0.0226(5) Uani 1 1 d . . . . .
C19 C -0.08993(10) 0.3886(3) 0.12168(9) 0.0258(5) Uani 1 1 d . . . . .
H19A H -0.0593 0.4713 0.1424 0.031 Uiso 1 1 calc R U . . .
C20 C -0.09479(11) 0.3805(3) 0.05923(10) 0.0323(5) Uani 1 1 d . . . . .
H20A H -0.0679 0.4587 0.0376 0.039 Uiso 1 1 calc R U . . .
C21 C -0.13833(11) 0.2598(3) 0.02862(10) 0.0344(6) Uani 1 1 d . . . . .
H21A H -0.1408 0.2527 -0.0140 0.041 Uiso 1 1 calc R U . . .
C22 C -0.17849(11) 0.1487(3) 0.06023(10) 0.0316(5) Uani 1 1 d . . . . .
H22A H -0.2088 0.0660 0.0392 0.038 Uiso 1 1 calc R U . . .
C23 C -0.17480(10) 0.1575(3) 0.12260(9) 0.0267(5) Uani 1 1 d . . . . .
H23A H -0.2031 0.0823 0.1438 0.032 Uiso 1 1 calc R U . . .
C24 C 0.12570(10) 0.3004(3) 0.25374(9) 0.0201(4) Uani 1 1 d . . . . .
C25 C 0.13365(10) 0.3367(3) 0.19247(9) 0.0218(4) Uani 1 1 d . . . . .
H25A H 0.0948 0.3686 0.1664 0.026 Uiso 1 1 calc R U . . .
C26 C 0.19490(10) 0.3275(3) 0.16947(9) 0.0221(5) Uani 1 1 d . . . . .
C27 C 0.25375(10) 0.2772(3) 0.20815(9) 0.0189(4) Uani 1 1 d . . . . .
C28 C 0.36797(10) 0.2152(3) 0.21767(9) 0.0197(4) Uani 1 1 d . . . . .
C29 C 0.36631(10) 0.1772(3) 0.27966(9) 0.0208(4) Uani 1 1 d . . . . .
H29A H 0.4065 0.1377 0.3025 0.025 Uiso 1 1 calc R U . . .
C30 C 0.30793(10) 0.1962(3) 0.30738(9) 0.0192(4) Uani 1 1 d . . . . .
C31 C 0.24730(9) 0.2431(3) 0.27026(9) 0.0186(4) Uani 1 1 d . . . . .
C32 C 0.18254(9) 0.2587(3) 0.29169(9) 0.0201(4) Uani 1 1 d . . . . .
H32A H 0.1782 0.2400 0.3332 0.024 Uiso 1 1 calc R U . . .
C33 C 0.20166(10) 0.3722(3) 0.10471(9) 0.0269(5) Uani 1 1 d . . . . .
H33A H 0.1571 0.4039 0.0846 0.040 Uiso 1 1 calc R U . . .
H33B H 0.2196 0.2673 0.0848 0.040 Uiso 1 1 calc R U . . .
H33C H 0.2326 0.4745 0.1025 0.040 Uiso 1 1 calc R U . . .
C34 C 0.43381(10) 0.2102(3) 0.19077(9) 0.0194(4) Uani 1 1 d . . . . .
C35 C 0.48728(10) 0.1011(3) 0.21426(9) 0.0224(5) Uani 1 1 d . . . . .
H35A H 0.4812 0.0226 0.2469 0.027 Uiso 1 1 calc R U . . .
C36 C 0.54912(10) 0.1060(3) 0.19048(9) 0.0245(5) Uani 1 1 d . . . . .
H36A H 0.5848 0.0305 0.2073 0.029 Uiso 1 1 calc R U . . .
C37 C 0.56042(10) 0.2186(3) 0.14268(10) 0.0265(5) Uani 1 1 d . . . . .
C38 C 0.50669(10) 0.3249(3) 0.11879(9) 0.0252(5) Uani 1 1 d . . . . .
H38A H 0.5127 0.4018 0.0857 0.030 Uiso 1 1 calc R U . . .
C39 C 0.44462(10) 0.3213(3) 0.14212(9) 0.0220(5) Uani 1 1 d . . . . .
H39A H 0.4088 0.3954 0.1248 0.026 Uiso 1 1 calc R U . . .
C40 C 0.62853(11) 0.2270(3) 0.11816(12) 0.0397(6) Uani 1 1 d . . . . .
H40A H 0.6238 0.2868 0.0789 0.060 Uiso 1 1 calc R U . . .
H40B H 0.6458 0.1043 0.1137 0.060 Uiso 1 1 calc R U . . .
H40C H 0.6602 0.2953 0.1459 0.060 Uiso 1 1 calc R U . . .
C41 C 0.31245(10) 0.1788(3) 0.37412(8) 0.0193(4) Uani 1 1 d . . . . .
C42 C 0.26608(10) 0.0851(3) 0.40530(9) 0.0228(5) Uani 1 1 d . . . . .
H42A H 0.2281 0.0290 0.3837 0.027 Uiso 1 1 calc R U . . .
C43 C 0.27456(11) 0.0726(3) 0.46771(9) 0.0292(5) Uani 1 1 d . . . . .
H43A H 0.2422 0.0088 0.4882 0.035 Uiso 1 1 calc R U . . .
C44 C 0.32951(11) 0.1519(3) 0.50008(10) 0.0327(5) Uani 1 1 d . . . . .
H44A H 0.3344 0.1452 0.5427 0.039 Uiso 1 1 calc R U . . .
C45 C 0.37719(11) 0.2408(3) 0.47013(9) 0.0300(5) Uani 1 1 d . . . . .
H45A H 0.4159 0.2924 0.4920 0.036 Uiso 1 1 calc R U . . .
C46 C 0.36857(10) 0.2550(3) 0.40791(9) 0.0236(5) Uani 1 1 d . . . . .
H46A H 0.4015 0.3178 0.3878 0.028 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
N1 C5 1.323(2) . ?
N1 C4 1.362(2) . ?
N2 C28 1.316(2) . ?
N2 C27 1.368(2) . ?
C1 C9 1.379(3) . ?
C1 C2 1.420(3) . ?
C1 C24 1.487(3) . ?
C2 C3 1.368(3) . ?
C3 C4 1.431(3) . ?
C3 C10 1.502(3) . ?
C4 C8 1.427(3) . ?
C5 C6 1.415(3) . ?
C5 C11 1.486(3) . ?
C6 C7 1.368(3) . ?
C7 C8 1.435(3) . ?
C7 C18 1.489(3) . ?
C8 C9 1.412(3) . ?
C11 C16 1.395(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.392(3) . ?
C14 C15 1.389(3) . ?
C14 C17 1.510(3) . ?
C15 C16 1.381(3) . ?
C18 C23 1.396(3) . ?
C18 C19 1.399(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.378(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.390(3) . ?
C24 C32 1.378(3) . ?
C24 C25 1.419(3) . ?
C25 C26 1.365(3) . ?
C26 C27 1.433(3) . ?
C26 C33 1.503(3) . ?
C27 C31 1.429(3) . ?
C28 C29 1.417(3) . ?
C28 C34 1.489(3) . ?
C29 C30 1.372(3) . ?
C30 C31 1.436(3) . ?
C30 C41 1.491(3) . ?
C31 C32 1.418(3) . ?
C34 C35 1.395(3) . ?
C34 C39 1.396(3) . ?
C35 C36 1.383(3) . ?
C36 C37 1.390(3) . ?
C37 C38 1.389(3) . ?
C37 C40 1.507(3) . ?
C38 C39 1.382(3) . ?
C41 C42 1.391(3) . ?
C41 C46 1.401(3) . ?
C42 C43 1.392(3) . ?
C43 C44 1.379(3) . ?
C44 C45 1.378(3) . ?
C45 C46 1.388(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
C5 N1 C4 118.45(17) . . ?
C28 N2 C27 117.89(17) . . ?
C9 C1 C2 117.80(18) . . ?
C9 C1 C24 121.36(18) . . ?
C2 C1 C24 120.84(18) . . ?
C3 C2 C1 123.00(18) . . ?
C2 C3 C4 119.07(18) . . ?
C2 C3 C10 120.91(18) . . ?
C4 C3 C10 120.01(17) . . ?
N1 C4 C8 123.38(18) . . ?
N1 C4 C3 117.67(17) . . ?
C8 C4 C3 118.94(17) . . ?
N1 C5 C6 121.84(18) . . ?
N1 C5 C11 116.85(17) . . ?
C6 C5 C11 121.29(18) . . ?
C7 C6 C5 121.53(18) . . ?
C6 C7 C8 117.78(18) . . ?
C6 C7 C18 119.78(18) . . ?
C8 C7 C18 122.39(17) . . ?
C9 C8 C4 119.15(18) . . ?
C9 C8 C7 124.03(18) . . ?
C4 C8 C7 116.82(17) . . ?
C1 C9 C8 121.86(18) . . ?
C16 C11 C12 117.55(18) . . ?
C16 C11 C5 120.20(18) . . ?
C12 C11 C5 122.23(18) . . ?
C13 C12 C11 121.02(19) . . ?
C12 C13 C14 121.23(19) . . ?
C15 C14 C13 117.76(19) . . ?
C15 C14 C17 121.31(19) . . ?
C13 C14 C17 120.92(19) . . ?
C16 C15 C14 121.23(19) . . ?
C15 C16 C11 121.20(19) . . ?
C23 C18 C19 118.46(19) . . ?
C23 C18 C7 119.82(19) . . ?
C19 C18 C7 121.61(18) . . ?
C20 C19 C18 120.6(2) . . ?
C21 C20 C19 120.4(2) . . ?
C20 C21 C22 119.7(2) . . ?
C21 C22 C23 120.4(2) . . ?
C22 C23 C18 120.4(2) . . ?
C32 C24 C25 118.40(18) . . ?
C32 C24 C1 121.13(18) . . ?
C25 C24 C1 120.45(18) . . ?
C26 C25 C24 122.66(19) . . ?
C25 C26 C27 119.21(18) . . ?
C25 C26 C33 121.12(19) . . ?
C27 C26 C33 119.66(18) . . ?
N2 C27 C31 123.49(17) . . ?
N2 C27 C26 117.30(17) . . ?
C31 C27 C26 119.20(17) . . ?
N2 C28 C29 122.51(18) . . ?
N2 C28 C34 117.73(17) . . ?
C29 C28 C34 119.60(17) . . ?
C30 C29 C28 121.44(18) . . ?
C29 C30 C31 117.37(18) . . ?
C29 C30 C41 118.11(17) . . ?
C31 C30 C41 124.40(17) . . ?
C32 C31 C27 118.88(18) . . ?
C32 C31 C30 124.02(18) . . ?
C27 C31 C30 117.10(17) . . ?
C24 C32 C31 121.57(18) . . ?
C35 C34 C39 117.79(18) . . ?
C35 C34 C28 121.75(18) . . ?
C39 C34 C28 120.42(18) . . ?
C36 C35 C34 120.66(19) . . ?
C35 C36 C37 121.71(19) . . ?
C38 C37 C36 117.44(19) . . ?
C38 C37 C40 121.2(2) . . ?
C36 C37 C40 121.4(2) . . ?
C39 C38 C37 121.4(2) . . ?
C38 C39 C34 120.96(19) . . ?
C42 C41 C46 117.36(18) . . ?
C42 C41 C30 124.43(17) . . ?
C46 C41 C30 118.15(17) . . ?
C41 C42 C43 120.90(19) . . ?
C44 C43 C42 120.7(2) . . ?
C45 C44 C43 119.5(2) . . ?
C44 C45 C46 119.9(2) . . ?
C45 C46 C41 121.57(19) . . ?

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
C9 C1 C2 C3 1.6(3) . . . . ?
C24 C1 C2 C3 -179.20(19) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C3 C10 179.5(2) . . . . ?
C5 N1 C4 C8 -1.3(3) . . . . ?
C5 N1 C4 C3 178.64(18) . . . . ?
C2 C3 C4 N1 178.24(18) . . . . ?
C10 C3 C4 N1 -2.6(3) . . . . ?
C2 C3 C4 C8 -1.8(3) . . . . ?
C10 C3 C4 C8 177.3(2) . . . . ?
C4 N1 C5 C6 -2.5(3) . . . . ?
C4 N1 C5 C11 179.04(16) . . . . ?
N1 C5 C6 C7 2.9(3) . . . . ?
C11 C5 C6 C7 -178.74(18) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C5 C6 C7 C18 -176.76(18) . . . . ?
N1 C4 C8 C9 -175.38(18) . . . . ?
C3 C4 C8 C9 4.7(3) . . . . ?
N1 C4 C8 C7 4.6(3) . . . . ?
C3 C4 C8 C7 -175.32(18) . . . . ?
C6 C7 C8 C9 175.92(18) . . . . ?
C18 C7 C8 C9 -6.8(3) . . . . ?
C6 C7 C8 C4 -4.1(3) . . . . ?
C18 C7 C8 C4 173.25(18) . . . . ?
C2 C1 C9 C8 1.5(3) . . . . ?
C24 C1 C9 C8 -177.76(18) . . . . ?
C4 C8 C9 C1 -4.6(3) . . . . ?
C7 C8 C9 C1 175.43(19) . . . . ?
N1 C5 C11 C16 15.3(3) . . . . ?
C6 C5 C11 C16 -163.18(19) . . . . ?
N1 C5 C11 C12 -163.41(18) . . . . ?
C6 C5 C11 C12 18.1(3) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
C5 C11 C12 C13 178.65(18) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C12 C13 C14 C17 179.46(19) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C17 C14 C15 C16 -179.06(19) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
C5 C11 C16 C15 -178.29(18) . . . . ?
C6 C7 C18 C23 -44.2(3) . . . . ?
C8 C7 C18 C23 138.5(2) . . . . ?
C6 C7 C18 C19 132.0(2) . . . . ?
C8 C7 C18 C19 -45.2(3) . . . . ?
C23 C18 C19 C20 -0.7(3) . . . . ?
C7 C18 C19 C20 -176.99(19) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C18 -1.1(3) . . . . ?
C19 C18 C23 C22 1.7(3) . . . . ?
C7 C18 C23 C22 178.02(18) . . . . ?
C9 C1 C24 C32 -155.45(19) . . . . ?
C2 C1 C24 C32 25.3(3) . . . . ?
C9 C1 C24 C25 25.9(3) . . . . ?
C2 C1 C24 C25 -153.35(19) . . . . ?
C32 C24 C25 C26 1.7(3) . . . . ?
C1 C24 C25 C26 -179.59(18) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C24 C25 C26 C33 -178.18(19) . . . . ?
C28 N2 C27 C31 3.1(3) . . . . ?
C28 N2 C27 C26 -177.88(17) . . . . ?
C25 C26 C27 N2 179.00(17) . . . . ?
C33 C26 C27 N2 -2.0(3) . . . . ?
C25 C26 C27 C31 -1.9(3) . . . . ?
C33 C26 C27 C31 177.10(18) . . . . ?
C27 N2 C28 C29 -2.5(3) . . . . ?
C27 N2 C28 C34 -177.94(16) . . . . ?
N2 C28 C29 C30 -1.4(3) . . . . ?
C34 C28 C29 C30 174.00(18) . . . . ?
C28 C29 C30 C31 4.5(3) . . . . ?
C28 C29 C30 C41 -171.58(18) . . . . ?
N2 C27 C31 C32 179.60(17) . . . . ?
C26 C27 C31 C32 0.5(3) . . . . ?
N2 C27 C31 C30 0.1(3) . . . . ?
C26 C27 C31 C30 -178.93(17) . . . . ?
C29 C30 C31 C32 176.72(18) . . . . ?
C41 C30 C31 C32 -7.4(3) . . . . ?
C29 C30 C31 C27 -3.8(3) . . . . ?
C41 C30 C31 C27 172.02(18) . . . . ?
C25 C24 C32 C31 -3.1(3) . . . . ?
C1 C24 C32 C31 178.21(18) . . . . ?
C27 C31 C32 C24 2.0(3) . . . . ?
C30 C31 C32 C24 -178.57(18) . . . . ?
N2 C28 C34 C35 -156.60(18) . . . . ?
C29 C28 C34 C35 27.8(3) . . . . ?
N2 C28 C34 C39 25.8(3) . . . . ?
C29 C28 C34 C39 -149.78(19) . . . . ?
C39 C34 C35 C36 1.1(3) . . . . ?
C28 C34 C35 C36 -176.53(18) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 -1.0(3) . . . . ?
C35 C36 C37 C40 178.3(2) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C40 C37 C38 C39 -178.28(19) . . . . ?
C37 C38 C39 C34 0.1(3) . . . . ?
C35 C34 C39 C38 -1.1(3) . . . . ?
C28 C34 C39 C38 176.55(18) . . . . ?
C29 C30 C41 C42 -137.4(2) . . . . ?
C31 C30 C41 C42 46.8(3) . . . . ?
C29 C30 C41 C46 39.7(3) . . . . ?
C31 C30 C41 C46 -136.1(2) . . . . ?
C46 C41 C42 C43 1.7(3) . . . . ?
C30 C41 C42 C43 178.90(19) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C42 C43 C44 C45 -1.5(3) . . . . ?
C43 C44 C45 C46 2.0(4) . . . . ?
C44 C45 C46 C41 -0.7(3) . . . . ?
C42 C41 C46 C45 -1.1(3) . . . . ?
C30 C41 C46 C45 -178.50(19) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.053



