# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_liu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H22 N2'
_chemical_formula_sum            'C29 H22 N2'
_chemical_formula_weight         398.49

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2279(12)
_cell_length_b                   11.9024(14)
_cell_length_c                   19.510(2)
_cell_angle_alpha                106.347(2)
_cell_angle_beta                 95.623(2)
_cell_angle_gamma                102.023(2)
_cell_volume                     2197.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1483
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      26.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9833
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12716
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7947
_reflns_number_gt                4126
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0357P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7947
_refine_ls_number_parameters     559
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_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
N1 N 0.40058(19) 0.80580(17) 0.12498(10) 0.0635(5) Uani 1 1 d . . .
C47 C -0.0316(2) 0.3016(2) 0.82226(12) 0.0627(6) Uani 1 1 d . . .
H47 H -0.0965 0.2846 0.8505 0.075 Uiso 1 1 calc R . .
C19 C 0.5251(2) 0.5772(2) 0.33469(13) 0.0647(6) Uani 1 1 d . . .
H19 H 0.5473 0.6237 0.3832 0.078 Uiso 1 1 calc R . .
N2 N 0.1045(2) 0.19022(17) 0.87341(10) 0.0664(5) Uani 1 1 d . . .
C15 C 0.5206(2) 0.7618(2) 0.29930(13) 0.0677(7) Uani 1 1 d . . .
H15 H 0.5642 0.8084 0.3458 0.081 Uiso 1 1 calc R . .
C17 C 0.4155(2) 0.5726(2) 0.21324(12) 0.0601(6) Uani 1 1 d . . .
H17 H 0.3877 0.4888 0.2001 0.072 Uiso 1 1 calc R . .
C55 C -0.1923(3) 0.6587(2) 0.64063(14) 0.0744(7) Uani 1 1 d . . .
H55 H -0.2486 0.6497 0.6744 0.089 Uiso 1 1 calc R . .
C45 C 0.0440(2) 0.3969(2) 0.73447(12) 0.0597(6) Uani 1 1 d . . .
C50 C -0.0888(2) 0.6002(2) 0.63481(12) 0.0622(6) Uani 1 1 d . . .
C13 C 0.4272(2) 0.7535(2) 0.17947(12) 0.0563(6) Uani 1 1 d . . .
C46 C -0.0518(2) 0.3687(2) 0.77752(12) 0.0640(6) Uani 1 1 d . . .
H46 H -0.1305 0.3960 0.7756 0.077 Uiso 1 1 calc R . .
C16 C 0.4848(2) 0.6364(2) 0.28302(12) 0.0585(6) Uani 1 1 d . . .
C49 C -0.0690(3) 0.5267(2) 0.68155(12) 0.0689(7) Uani 1 1 d . . .
H49 H -0.1331 0.5187 0.7116 0.083 Uiso 1 1 calc R . .
C18 C 0.3870(2) 0.6284(2) 0.16350(12) 0.0592(6) Uani 1 1 d . . .
H18 H 0.3395 0.5818 0.1177 0.071 Uiso 1 1 calc R . .
C51 C -0.0050(3) 0.6164(2) 0.58376(13) 0.0709(7) Uani 1 1 d . . .
H51 H 0.0665 0.5793 0.5788 0.085 Uiso 1 1 calc R . .
C14 C 0.4942(2) 0.8194(2) 0.24940(13) 0.0668(7) Uani 1 1 d . . .
H14 H 0.5213 0.9032 0.2625 0.080 Uiso 1 1 calc R . .
C43 C 0.1777(2) 0.2838(2) 0.78314(13) 0.0701(7) Uani 1 1 d . . .
H43 H 0.2555 0.2552 0.7846 0.084 Uiso 1 1 calc R . .
C20 C 0.5330(2) 0.4632(2) 0.31895(13) 0.0670(6) Uani 1 1 d . . .
H20 H 0.5096 0.4186 0.2701 0.080 Uiso 1 1 calc R . .
C48 C 0.0272(3) 0.4702(2) 0.68690(13) 0.0678(6) Uani 1 1 d . . .
H48 H 0.0919 0.4777 0.6571 0.081 Uiso 1 1 calc R . .
C1 C 0.3665(2) 0.9190(2) 0.13934(13) 0.0606(6) Uani 1 1 d . . .
C42 C 0.0837(2) 0.2585(2) 0.82639(12) 0.0582(6) Uani 1 1 d . . .
C54 C -0.2149(3) 0.7295(2) 0.59836(14) 0.0771(7) Uani 1 1 d . . .
H54 H -0.2856 0.7676 0.6039 0.092 Uiso 1 1 calc R . .
C7 C 0.4003(2) 0.7379(2) 0.05206(12) 0.0578(6) Uani 1 1 d . . .
C30 C 0.0831(2) 0.2320(2) 0.94615(12) 0.0578(6) Uani 1 1 d . . .
C44 C 0.1571(2) 0.3510(2) 0.73806(13) 0.0689(7) Uani 1 1 d . . .
H44 H 0.2213 0.3661 0.7090 0.083 Uiso 1 1 calc R . .
C36 C 0.1387(2) 0.0777(2) 0.84609(13) 0.0612(6) Uani 1 1 d . . .
C8 C 0.5116(2) 0.6956(2) 0.03362(12) 0.0620(6) Uani 1 1 d . . .
H8 H 0.5878 0.7129 0.0686 0.074 Uiso 1 1 calc R . .
C9 C 0.5103(3) 0.6273(2) -0.03682(13) 0.0697(7) Uani 1 1 d . . .
H9 H 0.5856 0.5988 -0.0490 0.084 Uiso 1 1 calc R . .
C52 C -0.0282(3) 0.6868(2) 0.54094(13) 0.0717(7) Uani 1 1 d . . .
H52 H 0.0276 0.6957 0.5070 0.086 Uiso 1 1 calc R . .
C53 C -0.1332(3) 0.7448(2) 0.54739(13) 0.0677(6) Uani 1 1 d U . .
C21 C 0.5726(2) 0.3978(2) 0.36653(12) 0.0630(6) Uani 1 1 d . . .
C26 C 0.5685(3) 0.2763(3) 0.33812(14) 0.0835(8) Uani 1 1 d . . .
H26 H 0.5436 0.2391 0.2884 0.100 Uiso 1 1 calc R . .
C10 C 0.3981(3) 0.6012(2) -0.08904(13) 0.0718(7) Uani 1 1 d . . .
H10 H 0.3973 0.5551 -0.1364 0.086 Uiso 1 1 calc R . .
C23 C 0.6448(3) 0.3817(3) 0.48409(13) 0.0764(7) Uani 1 1 d . . .
H23 H 0.6719 0.4190 0.5337 0.092 Uiso 1 1 calc R . .
C2 C 0.3010(2) 0.9607(2) 0.19632(14) 0.0725(7) Uani 1 1 d . . .
H2 H 0.2803 0.9150 0.2272 0.087 Uiso 1 1 calc R . .
C56 C -0.1629(3) 0.8213(2) 0.50357(14) 0.0798(7) Uani 1 1 d U . .
H56 H -0.2336 0.8579 0.5144 0.096 Uiso 1 1 calc R . .
C22 C 0.6131(2) 0.4490(2) 0.44134(13) 0.0735(7) Uani 1 1 d . . .
H22 H 0.6188 0.5307 0.4626 0.088 Uiso 1 1 calc R . .
C32 C 0.0936(2) 0.3969(2) 1.05251(14) 0.0751(7) Uani 1 1 d U . .
H32 H 0.1114 0.4797 1.0755 0.090 Uiso 1 1 calc R . .
C12 C 0.2870(2) 0.7106(2) -0.00087(13) 0.0709(7) Uani 1 1 d . . .
H12 H 0.2106 0.7375 0.0110 0.085 Uiso 1 1 calc R . .
C31 C 0.1140(2) 0.3557(2) 0.98184(12) 0.0666(6) Uani 1 1 d . . .
H31 H 0.1482 0.4103 0.9581 0.080 Uiso 1 1 calc R . .
C24 C 0.6374(3) 0.2596(3) 0.45548(14) 0.0746(7) Uani 1 1 d U . .
C11 C 0.2883(3) 0.6435(2) -0.07083(13) 0.0757(7) Uani 1 1 d . . .
H11 H 0.2130 0.6268 -0.1062 0.091 Uiso 1 1 calc R . .
C35 C 0.0307(3) 0.1546(2) 0.98251(14) 0.0752(7) Uani 1 1 d . . .
H35 H 0.0037 0.0720 0.9587 0.090 Uiso 1 1 calc R . .
C25 C 0.6002(3) 0.2096(3) 0.38145(15) 0.0926(9) Uani 1 1 d . . .
H25 H 0.5965 0.1283 0.3603 0.111 Uiso 1 1 calc R . .
C37 C 0.2207(2) 0.0368(2) 0.88819(15) 0.0752(7) Uani 1 1 d . . .
H37 H 0.2565 0.0836 0.9358 0.090 Uiso 1 1 calc R . .
C6 C 0.3967(3) 0.9886(2) 0.09444(14) 0.0809(8) Uani 1 1 d . . .
H6 H 0.4418 0.9623 0.0561 0.097 Uiso 1 1 calc R . .
C57 C -0.1029(3) 0.8446(3) 0.45129(15) 0.0845(8) Uani 1 1 d . . .
H57 H -0.0330 0.8091 0.4370 0.101 Uiso 1 1 calc R . .
C33 C 0.0480(3) 0.3192(3) 1.08924(14) 0.0805(8) Uani 1 1 d U . .
H33 H 0.0378 0.3481 1.1374 0.097 Uiso 1 1 calc R . .
C34 C 0.0176(3) 0.1984(3) 1.05430(15) 0.0853(8) Uani 1 1 d . . .
H34 H -0.0124 0.1444 1.0792 0.102 Uiso 1 1 calc R . .
C41 C 0.0901(3) 0.0077(2) 0.77467(14) 0.0826(8) Uani 1 1 d . . .
H41 H 0.0346 0.0338 0.7449 0.099 Uiso 1 1 calc R . .
C58 C -0.1443(3) 0.9247(3) 0.41593(15) 0.0897(9) Uani 1 1 d . . .
C3 C 0.2659(3) 1.0693(3) 0.20797(18) 0.0953(10) Uani 1 1 d . . .
H3 H 0.2225 1.0967 0.2468 0.114 Uiso 1 1 calc R . .
N4 N -0.1793(3) 0.9891(2) 0.38975(14) 0.1134(9) Uani 1 1 d . . .
C5 C 0.3602(3) 1.0975(3) 0.10633(18) 0.1016(10) Uani 1 1 d . . .
H5 H 0.3806 1.1438 0.0758 0.122 Uiso 1 1 calc R . .
C27 C 0.6668(3) 0.1833(3) 0.49881(16) 0.0939(9) Uani 1 1 d U . .
H27 H 0.6564 0.1024 0.4731 0.113 Uiso 1 1 calc R . .
C39 C 0.2019(4) -0.1417(3) 0.7902(2) 0.1100(11) Uani 1 1 d . . .
H39 H 0.2220 -0.2159 0.7714 0.132 Uiso 1 1 calc R . .
C28 C 0.7049(3) 0.2123(3) 0.56770(17) 0.1005(10) Uani 1 1 d . . .
H28 H 0.7161 0.2921 0.5959 0.121 Uiso 1 1 calc R . .
C29 C 0.7308(4) 0.1263(3) 0.60251(18) 0.1196(13) Uani 1 1 d . . .
C4 C 0.2945(4) 1.1372(3) 0.1627(2) 0.1097(13) Uani 1 1 d . . .
H4 H 0.2694 1.2099 0.1703 0.132 Uiso 1 1 calc R . .
C40 C 0.1237(4) -0.0998(3) 0.74798(18) 0.1066(10) Uani 1 1 d . . .
H40 H 0.0920 -0.1453 0.6997 0.128 Uiso 1 1 calc R . .
C38 C 0.2509(3) -0.0737(3) 0.8606(2) 0.0930(9) Uani 1 1 d . . .
H38 H 0.3047 -0.1016 0.8900 0.112 Uiso 1 1 calc R . .
N3 N 0.7529(4) 0.0582(3) 0.62927(16) 0.1580(15) 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
N1 C13 1.407(3) . ?
N1 C1 1.420(3) . ?
N1 C7 1.424(3) . ?
C47 C46 1.366(3) . ?
C47 C42 1.384(3) . ?
C47 H47 0.9300 . ?
C19 C20 1.327(3) . ?
C19 C16 1.457(3) . ?
C19 H19 0.9300 . ?
N2 C42 1.415(3) . ?
N2 C30 1.421(3) . ?
N2 C36 1.425(3) . ?
C15 C14 1.375(3) . ?
C15 C16 1.395(3) . ?
C15 H15 0.9300 . ?
C17 C18 1.362(3) . ?
C17 C16 1.392(3) . ?
C17 H17 0.9300 . ?
C55 C54 1.371(3) . ?
C55 C50 1.379(3) . ?
C55 H55 0.9300 . ?
C45 C44 1.382(3) . ?
C45 C46 1.400(3) . ?
C45 C48 1.463(3) . ?
C50 C51 1.403(3) . ?
C50 C49 1.458(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.393(3) . ?
C46 H46 0.9300 . ?
C49 C48 1.314(3) . ?
C49 H49 0.9300 . ?
C18 H18 0.9300 . ?
C51 C52 1.376(3) . ?
C51 H51 0.9300 . ?
C14 H14 0.9300 . ?
C43 C44 1.373(3) . ?
C43 C42 1.381(3) . ?
C43 H43 0.9300 . ?
C20 C21 1.448(3) . ?
C20 H20 0.9300 . ?
C48 H48 0.9300 . ?
C1 C2 1.380(3) . ?
C1 C6 1.380(3) . ?
C54 C53 1.386(3) . ?
C54 H54 0.9300 . ?
C7 C8 1.377(3) . ?
C7 C12 1.391(3) . ?
C30 C35 1.369(3) . ?
C30 C31 1.392(3) . ?
C44 H44 0.9300 . ?
C36 C37 1.370(3) . ?
C36 C41 1.386(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(3) . ?
C9 H9 0.9300 . ?
C52 C53 1.390(3) . ?
C52 H52 0.9300 . ?
C53 C56 1.468(3) . ?
C21 C26 1.385(3) . ?
C21 C22 1.396(3) . ?
C26 C25 1.372(3) . ?
C26 H26 0.9300 . ?
C10 C11 1.361(3) . ?
C10 H10 0.9300 . ?
C23 C22 1.368(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9300 . ?
C2 C3 1.377(3) . ?
C2 H2 0.9300 . ?
C56 C57 1.306(4) . ?
C56 H56 0.9300 . ?
C22 H22 0.9300 . ?
C32 C33 1.358(4) . ?
C32 C31 1.380(3) . ?
C32 H32 0.9300 . ?
C12 C11 1.377(3) . ?
C12 H12 0.9300 . ?
C31 H31 0.9300 . ?
C24 C25 1.378(3) . ?
C24 C27 1.459(4) . ?
C11 H11 0.9300 . ?
C35 C34 1.381(3) . ?
C35 H35 0.9300 . ?
C25 H25 0.9300 . ?
C37 C38 1.385(3) . ?
C37 H37 0.9300 . ?
C6 C5 1.387(3) . ?
C6 H6 0.9300 . ?
C57 C58 1.430(4) . ?
C57 H57 0.9300 . ?
C33 C34 1.360(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C41 C40 1.368(3) . ?
C41 H41 0.9300 . ?
C58 N4 1.129(3) . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C5 C4 1.368(4) . ?
C5 H5 0.9300 . ?
C27 C28 1.288(3) . ?
C27 H27 0.9300 . ?
C39 C40 1.354(4) . ?
C39 C38 1.365(4) . ?
C39 H39 0.9300 . ?
C28 C29 1.432(4) . ?
C28 H28 0.9300 . ?
C29 N3 1.127(3) . ?
C4 H4 0.9300 . ?
C40 H40 0.9300 . ?
C38 H38 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
C13 N1 C1 122.82(19) . . ?
C13 N1 C7 117.80(17) . . ?
C1 N1 C7 119.28(19) . . ?
C46 C47 C42 121.3(2) . . ?
C46 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
C20 C19 C16 126.0(2) . . ?
C20 C19 H19 117.0 . . ?
C16 C19 H19 117.0 . . ?
C42 N2 C30 119.09(18) . . ?
C42 N2 C36 119.65(19) . . ?
C30 N2 C36 121.16(19) . . ?
C14 C15 C16 122.7(2) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C18 C17 C16 122.4(2) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C54 C55 C50 122.2(2) . . ?
C54 C55 H55 118.9 . . ?
C50 C55 H55 118.9 . . ?
C44 C45 C46 116.9(2) . . ?
C44 C45 C48 120.4(2) . . ?
C46 C45 C48 122.7(2) . . ?
C55 C50 C51 117.4(2) . . ?
C55 C50 C49 119.8(2) . . ?
C51 C50 C49 122.7(2) . . ?
C14 C13 C18 117.0(2) . . ?
C14 C13 N1 123.8(2) . . ?
C18 C13 N1 119.24(19) . . ?
C47 C46 C45 121.1(2) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C17 C16 C15 115.5(2) . . ?
C17 C16 C19 122.8(2) . . ?
C15 C16 C19 121.6(2) . . ?
C48 C49 C50 128.7(2) . . ?
C48 C49 H49 115.6 . . ?
C50 C49 H49 115.6 . . ?
C17 C18 C13 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C52 C51 C50 120.4(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C44 C43 C42 120.5(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C19 C20 C21 129.6(2) . . ?
C19 C20 H20 115.2 . . ?
C21 C20 H20 115.2 . . ?
C49 C48 C45 127.3(2) . . ?
C49 C48 H48 116.3 . . ?
C45 C48 H48 116.3 . . ?
C2 C1 C6 118.7(2) . . ?
C2 C1 N1 121.8(2) . . ?
C6 C1 N1 119.5(2) . . ?
C43 C42 C47 118.1(2) . . ?
C43 C42 N2 120.9(2) . . ?
C47 C42 N2 121.0(2) . . ?
C55 C54 C53 120.5(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C8 C7 C12 119.2(2) . . ?
C8 C7 N1 120.0(2) . . ?
C12 C7 N1 120.8(2) . . ?
C35 C30 C31 118.3(2) . . ?
C35 C30 N2 122.2(2) . . ?
C31 C30 N2 119.4(2) . . ?
C43 C44 C45 122.1(2) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C37 C36 C41 118.5(2) . . ?
C37 C36 N2 121.8(2) . . ?
C41 C36 N2 119.7(2) . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C51 C52 C53 121.4(2) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 118.0(2) . . ?
C54 C53 C56 117.9(2) . . ?
C52 C53 C56 124.1(2) . . ?
C26 C21 C22 116.4(2) . . ?
C26 C21 C20 119.6(2) . . ?
C22 C21 C20 123.9(2) . . ?
C25 C26 C21 121.7(2) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C22 C23 C24 121.8(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C57 C56 C53 128.3(3) . . ?
C57 C56 H56 115.9 . . ?
C53 C56 H56 115.9 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C11 C12 C7 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C25 C24 C23 116.8(2) . . ?
C25 C24 C27 119.3(3) . . ?
C23 C24 C27 124.0(2) . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C30 C35 C34 120.5(3) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C36 C37 C38 120.7(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C56 C57 C58 120.1(3) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C40 C41 C36 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
N4 C58 C57 177.8(4) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C28 C27 C24 129.0(3) . . ?
C28 C27 H27 115.5 . . ?
C24 C27 H27 115.5 . . ?
C40 C39 C38 119.3(3) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C27 C28 C29 122.4(3) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
N3 C29 C28 178.9(4) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C39 C40 C41 121.6(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?

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
C54 C55 C50 C51 0.5(4) . . . . ?
C54 C55 C50 C49 179.6(2) . . . . ?
C1 N1 C13 C14 -36.5(3) . . . . ?
C7 N1 C13 C14 147.3(2) . . . . ?
C1 N1 C13 C18 144.6(2) . . . . ?
C7 N1 C13 C18 -31.6(3) . . . . ?
C42 C47 C46 C45 -0.4(3) . . . . ?
C44 C45 C46 C47 1.7(3) . . . . ?
C48 C45 C46 C47 -178.9(2) . . . . ?
C18 C17 C16 C15 1.4(3) . . . . ?
C18 C17 C16 C19 -175.0(2) . . . . ?
C14 C15 C16 C17 -2.3(3) . . . . ?
C14 C15 C16 C19 174.2(2) . . . . ?
C20 C19 C16 C17 17.6(4) . . . . ?
C20 C19 C16 C15 -158.6(3) . . . . ?
C55 C50 C49 C48 -175.9(3) . . . . ?
C51 C50 C49 C48 3.2(4) . . . . ?
C16 C17 C18 C13 0.7(3) . . . . ?
C14 C13 C18 C17 -2.0(3) . . . . ?
N1 C13 C18 C17 177.05(19) . . . . ?
C55 C50 C51 C52 -0.9(3) . . . . ?
C49 C50 C51 C52 180.0(2) . . . . ?
C16 C15 C14 C13 1.1(4) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
N1 C13 C14 C15 -177.9(2) . . . . ?
C16 C19 C20 C21 179.6(2) . . . . ?
C50 C49 C48 C45 -179.9(2) . . . . ?
C44 C45 C48 C49 -174.8(2) . . . . ?
C46 C45 C48 C49 5.8(4) . . . . ?
C13 N1 C1 C2 -28.6(3) . . . . ?
C7 N1 C1 C2 147.5(2) . . . . ?
C13 N1 C1 C6 152.7(2) . . . . ?
C7 N1 C1 C6 -31.2(3) . . . . ?
C44 C43 C42 C47 0.7(3) . . . . ?
C44 C43 C42 N2 -179.5(2) . . . . ?
C46 C47 C42 C43 -0.8(3) . . . . ?
C46 C47 C42 N2 179.3(2) . . . . ?
C30 N2 C42 C43 133.2(2) . . . . ?
C36 N2 C42 C43 -50.4(3) . . . . ?
C30 N2 C42 C47 -47.0(3) . . . . ?
C36 N2 C42 C47 129.4(2) . . . . ?
C50 C55 C54 C53 0.1(4) . . . . ?
C13 N1 C7 C8 -55.1(3) . . . . ?
C1 N1 C7 C8 128.6(2) . . . . ?
C13 N1 C7 C12 123.0(2) . . . . ?
C1 N1 C7 C12 -53.3(3) . . . . ?
C42 N2 C30 C35 144.5(2) . . . . ?
C36 N2 C30 C35 -31.7(3) . . . . ?
C42 N2 C30 C31 -34.4(3) . . . . ?
C36 N2 C30 C31 149.3(2) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
C46 C45 C44 C43 -1.9(3) . . . . ?
C48 C45 C44 C43 178.7(2) . . . . ?
C42 N2 C36 C37 147.6(2) . . . . ?
C30 N2 C36 C37 -36.2(3) . . . . ?
C42 N2 C36 C41 -31.4(3) . . . . ?
C30 N2 C36 C41 144.9(2) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
N1 C7 C8 C9 178.5(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C50 C51 C52 C53 0.8(4) . . . . ?
C55 C54 C53 C52 -0.3(4) . . . . ?
C55 C54 C53 C56 179.7(2) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C51 C52 C53 C56 179.8(2) . . . . ?
C19 C20 C21 C26 177.6(3) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C22 C21 C26 C25 1.1(4) . . . . ?
C20 C21 C26 C25 -177.5(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
N1 C1 C2 C3 -178.3(2) . . . . ?
C54 C53 C56 C57 -177.4(3) . . . . ?
C52 C53 C56 C57 2.6(4) . . . . ?
C24 C23 C22 C21 -0.4(4) . . . . ?
C26 C21 C22 C23 -1.0(4) . . . . ?
C20 C21 C22 C23 177.5(2) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
N1 C7 C12 C11 -179.2(2) . . . . ?
C33 C32 C31 C30 2.3(4) . . . . ?
C35 C30 C31 C32 1.1(3) . . . . ?
N2 C30 C31 C32 -179.9(2) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C22 C23 C24 C27 -178.4(3) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C7 C12 C11 C10 1.3(4) . . . . ?
C31 C30 C35 C34 -4.3(4) . . . . ?
N2 C30 C35 C34 176.8(2) . . . . ?
C21 C26 C25 C24 0.2(5) . . . . ?
C23 C24 C25 C26 -1.6(4) . . . . ?
C27 C24 C25 C26 178.5(3) . . . . ?
C41 C36 C37 C38 -1.9(4) . . . . ?
N2 C36 C37 C38 179.1(2) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
N1 C1 C6 C5 177.9(2) . . . . ?
C53 C56 C57 C58 -178.3(2) . . . . ?
C31 C32 C33 C34 -2.4(4) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C30 C35 C34 C33 4.3(4) . . . . ?
C37 C36 C41 C40 0.4(4) . . . . ?
N2 C36 C41 C40 179.4(3) . . . . ?
C56 C57 C58 N4 13(9) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C6 C5 C4 0.3(4) . . . . ?
C25 C24 C27 C28 178.7(3) . . . . ?
C23 C24 C27 C28 -1.2(5) . . . . ?
C24 C27 C28 C29 -179.6(3) . . . . ?
C27 C28 C29 N3 62(25) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C6 C5 C4 C3 0.6(5) . . . . ?
C38 C39 C40 C41 -1.5(5) . . . . ?
C36 C41 C40 C39 1.3(5) . . . . ?
C40 C39 C38 C37 -0.1(5) . . . . ?
C36 C37 C38 C39 1.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 967699'
