# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2014

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#
#                 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
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#  data retrieval see:
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#  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.
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H20 N2'
_chemical_formula_weight         396.47

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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.2615(9)
_cell_length_b                   16.0717(7)
_cell_length_c                   16.9595(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4159.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4943
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      24.07

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_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  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20991
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3651
_reflns_number_gt                2628
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'



_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0411P)^2^+0.9724P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3651
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.88656(10) 0.28584(9) 0.13136(9) 0.0371(4) Uani 1 1 d . . .
C2 C 0.98008(10) 0.28933(8) 0.12801(8) 0.0372(4) Uani 1 1 d . . .
C3 C 1.03411(11) 0.22973(9) 0.09236(9) 0.0450(4) Uani 1 1 d . . .
H3 H 1.0088 0.1834 0.0687 0.054 Uiso 1 1 calc R . .
C4 C 1.12311(11) 0.23830(11) 0.09157(11) 0.0537(5) Uani 1 1 d . . .
H4 H 1.1578 0.1981 0.0675 0.064 Uiso 1 1 calc R . .
C5 C 1.16163(12) 0.30657(12) 0.12647(11) 0.0624(5) Uani 1 1 d . . .
H5 H 1.2223 0.3123 0.1261 0.075 Uiso 1 1 calc R . .
C6 C 1.11059(12) 0.36566(11) 0.16149(11) 0.0573(5) Uani 1 1 d . . .
H6 H 1.1376 0.4114 0.1847 0.069 Uiso 1 1 calc R . .
C7 C 1.01934(10) 0.35992(9) 0.16383(9) 0.0413(4) Uani 1 1 d . . .
C8 C 0.96625(11) 0.42422(9) 0.20203(9) 0.0424(4) Uani 1 1 d . . .
C9 C 1.00330(13) 0.49404(10) 0.23874(10) 0.0555(5) Uani 1 1 d . . .
H9 H 1.0640 0.4994 0.2404 0.067 Uiso 1 1 calc R . .
C10 C 0.95247(14) 0.55427(11) 0.27209(10) 0.0598(5) Uani 1 1 d . . .
H10 H 0.9789 0.6001 0.2957 0.072 Uiso 1 1 calc R . .
C11 C 0.86265(13) 0.54800(10) 0.27127(10) 0.0563(5) Uani 1 1 d . . .
H11 H 0.8286 0.5898 0.2936 0.068 Uiso 1 1 calc R . .
C12 C 0.82339(12) 0.48025(9) 0.23753(10) 0.0503(4) Uani 1 1 d . . .
H12 H 0.7627 0.4756 0.2378 0.060 Uiso 1 1 calc R . .
C13 C 0.87431(10) 0.41801(9) 0.20259(9) 0.0409(4) Uani 1 1 d . . .
C14 C 0.83599(10) 0.34615(9) 0.16649(9) 0.0388(4) Uani 1 1 d . . .
C15 C 0.74475(10) 0.25571(10) 0.12550(9) 0.0437(4) Uani 1 1 d . . .
C16 C 0.66552(11) 0.21045(10) 0.10774(10) 0.0472(4) Uani 1 1 d . . .
H16 H 0.6694 0.1646 0.0745 0.057 Uiso 1 1 calc R . .
C17 C 0.58796(11) 0.23069(10) 0.13608(10) 0.0471(4) Uani 1 1 d . . .
H17 H 0.5858 0.2770 0.1690 0.057 Uiso 1 1 calc R . .
C18 C 0.50514(10) 0.18822(9) 0.12137(9) 0.0436(4) Uani 1 1 d . . .
C19 C 0.49430(11) 0.12999(10) 0.06189(10) 0.0531(4) Uani 1 1 d . . .
H19 H 0.5410 0.1176 0.0287 0.064 Uiso 1 1 calc R . .
C20 C 0.41532(13) 0.09042(11) 0.05139(13) 0.0655(5) Uani 1 1 d . . .
H20 H 0.4090 0.0515 0.0112 0.079 Uiso 1 1 calc R . .
C21 C 0.34538(13) 0.10811(12) 0.10015(13) 0.0689(6) Uani 1 1 d . . .
H21 H 0.2922 0.0808 0.0933 0.083 Uiso 1 1 calc R . .
C22 C 0.35462(12) 0.16596(12) 0.15853(12) 0.0609(5) Uani 1 1 d . . .
H22 H 0.3076 0.1782 0.1914 0.073 Uiso 1 1 calc R . .
C23 C 0.43336(11) 0.20607(11) 0.16870(10) 0.0510(4) Uani 1 1 d . . .
H23 H 0.4386 0.2460 0.2081 0.061 Uiso 1 1 calc R . .
C24 C 0.84433(10) 0.15100(9) 0.06351(9) 0.0411(4) Uani 1 1 d . . .
C25 C 0.83771(13) 0.07680(10) 0.10217(12) 0.0605(5) Uani 1 1 d . . .
H25 H 0.8218 0.0753 0.1551 0.073 Uiso 1 1 calc R . .
C26 C 0.85496(15) 0.00396(12) 0.06187(15) 0.0796(7) Uani 1 1 d . . .
H26 H 0.8498 -0.0471 0.0873 0.095 Uiso 1 1 calc R . .
C27 C 0.87955(15) 0.00711(13) -0.01526(15) 0.0767(6) Uani 1 1 d . . .
H27 H 0.8920 -0.0420 -0.0420 0.092 Uiso 1 1 calc R . .
C28 C 0.88617(14) 0.08123(13) -0.05373(12) 0.0692(6) Uani 1 1 d . . .
H28 H 0.9031 0.0827 -0.1064 0.083 Uiso 1 1 calc R . .
C29 C 0.86772(12) 0.15374(11) -0.01444(10) 0.0542(5) Uani 1 1 d . . .
H29 H 0.8711 0.2045 -0.0406 0.065 Uiso 1 1 calc R . .
N1 N 0.82688(8) 0.22707(7) 0.10474(7) 0.0403(3) Uani 1 1 d . . .
N2 N 0.74871(8) 0.32770(8) 0.16260(8) 0.0453(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0347(9) 0.0392(8) 0.0374(9) 0.0048(6) -0.0013(6) -0.0024(6)
C2 0.0350(9) 0.0413(8) 0.0355(8) 0.0085(6) -0.0012(6) -0.0005(6)
C3 0.0395(10) 0.0438(9) 0.0516(10) 0.0032(7) -0.0019(7) 0.0013(7)
C4 0.0403(11) 0.0554(10) 0.0654(12) 0.0042(9) 0.0050(8) 0.0066(8)
C5 0.0317(10) 0.0733(12) 0.0824(14) -0.0005(11) 0.0020(9) -0.0038(9)
C6 0.0411(11) 0.0616(11) 0.0692(12) -0.0072(9) -0.0011(9) -0.0107(8)
C7 0.0369(9) 0.0469(9) 0.0399(9) 0.0048(7) -0.0003(7) -0.0053(7)
C8 0.0434(10) 0.0448(9) 0.0391(9) 0.0040(7) 0.0015(7) -0.0073(7)
C9 0.0526(11) 0.0579(10) 0.0559(11) -0.0063(9) 0.0052(8) -0.0165(8)
C10 0.0727(15) 0.0510(10) 0.0555(12) -0.0091(9) 0.0097(9) -0.0154(9)
C11 0.0709(14) 0.0452(10) 0.0527(11) -0.0042(8) 0.0083(9) 0.0017(9)
C12 0.0493(11) 0.0495(10) 0.0521(10) 0.0019(8) 0.0030(8) 0.0051(8)
C13 0.0433(10) 0.0412(9) 0.0382(9) 0.0043(7) -0.0002(7) -0.0013(7)
C14 0.0326(9) 0.0437(8) 0.0403(9) 0.0042(7) -0.0009(6) -0.0009(7)
C15 0.0343(9) 0.0500(9) 0.0466(9) 0.0012(7) 0.0001(7) -0.0017(7)
C16 0.0377(10) 0.0521(10) 0.0518(10) -0.0046(8) -0.0020(7) -0.0036(7)
C17 0.0401(10) 0.0538(10) 0.0475(10) -0.0032(8) -0.0005(7) -0.0029(7)
C18 0.0366(9) 0.0493(9) 0.0449(9) 0.0050(7) -0.0023(7) -0.0011(7)
C19 0.0425(11) 0.0597(10) 0.0570(11) -0.0041(9) -0.0002(8) -0.0039(8)
C20 0.0569(13) 0.0644(12) 0.0754(14) -0.0069(10) -0.0098(10) -0.0115(9)
C21 0.0400(12) 0.0744(13) 0.0922(16) 0.0100(12) -0.0076(10) -0.0139(9)
C22 0.0356(11) 0.0752(12) 0.0718(13) 0.0121(11) 0.0050(9) 0.0011(9)
C23 0.0394(11) 0.0623(10) 0.0514(10) 0.0031(8) 0.0008(8) 0.0023(8)
C24 0.0336(9) 0.0412(9) 0.0485(10) -0.0026(7) -0.0011(7) -0.0038(6)
C25 0.0693(14) 0.0473(10) 0.0650(13) 0.0068(9) 0.0097(10) -0.0031(9)
C26 0.0889(17) 0.0431(11) 0.107(2) 0.0060(11) 0.0037(14) -0.0019(10)
C27 0.0738(16) 0.0597(13) 0.0966(18) -0.0290(12) -0.0016(12) 0.0031(10)
C28 0.0738(15) 0.0749(14) 0.0589(13) -0.0192(11) 0.0029(10) -0.0015(11)
C29 0.0586(12) 0.0545(10) 0.0496(11) -0.0016(8) 0.0005(8) -0.0022(8)
N1 0.0338(8) 0.0421(7) 0.0451(8) -0.0009(6) 0.0003(6) -0.0028(5)
N2 0.0348(8) 0.0500(8) 0.0511(8) -0.0022(6) -0.0001(6) -0.0009(6)

_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 C14 1.375(2) . ?
C1 N1 1.3876(18) . ?
C1 C2 1.430(2) . ?
C2 C3 1.401(2) . ?
C2 C7 1.419(2) . ?
C3 C4 1.365(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.364(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.464(2) . ?
C8 C9 1.402(2) . ?
C8 C13 1.407(2) . ?
C9 C10 1.363(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.432(2) . ?
C14 N2 1.3662(19) . ?
C15 N2 1.318(2) . ?
C15 N1 1.3809(19) . ?
C15 C16 1.443(2) . ?
C16 C17 1.318(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.458(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(2) . ?
C18 C23 1.388(2) . ?
C19 C20 1.374(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.365(2) . ?
C24 C29 1.370(2) . ?
C24 N1 1.4334(18) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.362(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(2) . ?
C28 H28 0.9300 . ?
C29 H29 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
C14 C1 N1 104.62(13) . . ?
C14 C1 C2 123.37(13) . . ?
N1 C1 C2 132.00(13) . . ?
C3 C2 C7 118.86(15) . . ?
C3 C2 C1 125.30(14) . . ?
C7 C2 C1 115.84(13) . . ?
C4 C3 C2 121.37(15) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.04(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.83(17) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.40(16) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C2 117.49(15) . . ?
C6 C7 C8 121.18(14) . . ?
C2 C7 C8 121.32(14) . . ?
C9 C8 C13 117.14(15) . . ?
C9 C8 C7 122.55(16) . . ?
C13 C8 C7 120.31(13) . . ?
C10 C9 C8 121.52(18) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.74(17) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.95(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.21(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.41(15) . . ?
C12 C13 C14 122.09(15) . . ?
C8 C13 C14 117.50(14) . . ?
N2 C14 C1 111.93(13) . . ?
N2 C14 C13 126.43(14) . . ?
C1 C14 C13 121.64(14) . . ?
N2 C15 N1 111.88(13) . . ?
N2 C15 C16 125.48(15) . . ?
N1 C15 C16 122.64(14) . . ?
C17 C16 C15 123.50(16) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C16 C17 C18 126.91(16) . . ?
C16 C17 H17 116.5 . . ?
C18 C17 H17 116.5 . . ?
C19 C18 C23 117.79(15) . . ?
C19 C18 C17 122.97(15) . . ?
C23 C18 C17 119.24(15) . . ?
C20 C19 C18 120.76(17) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.36(19) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.67(18) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.04(18) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.36(17) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C25 C24 C29 120.72(15) . . ?
C25 C24 N1 119.82(15) . . ?
C29 C24 N1 119.46(14) . . ?
C24 C25 C26 119.28(18) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 119.76(18) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.87(18) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 119.68(19) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 119.67(17) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C15 N1 C1 106.62(12) . . ?
C15 N1 C24 125.26(12) . . ?
C1 N1 C24 128.12(13) . . ?
C15 N2 C14 104.96(13) . . ?

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
C14 C1 C2 C3 -179.48(14) . . . . ?
N1 C1 C2 C3 1.8(3) . . . . ?
C14 C1 C2 C7 0.1(2) . . . . ?
N1 C1 C2 C7 -178.62(14) . . . . ?
C7 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C4 179.66(15) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C2 0.0(3) . . . . ?
C5 C6 C7 C8 179.84(16) . . . . ?
C3 C2 C7 C6 -0.2(2) . . . . ?
C1 C2 C7 C6 -179.78(14) . . . . ?
C3 C2 C7 C8 -179.96(13) . . . . ?
C1 C2 C7 C8 0.4(2) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C2 C7 C8 C9 179.16(14) . . . . ?
C6 C7 C8 C13 178.92(15) . . . . ?
C2 C7 C8 C13 -1.3(2) . . . . ?
C13 C8 C9 C10 -1.4(2) . . . . ?
C7 C8 C9 C10 178.20(15) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C11 C12 C13 C8 0.2(2) . . . . ?
C11 C12 C13 C14 -179.89(15) . . . . ?
C9 C8 C13 C12 1.0(2) . . . . ?
C7 C8 C13 C12 -178.60(14) . . . . ?
C9 C8 C13 C14 -178.89(14) . . . . ?
C7 C8 C13 C14 1.5(2) . . . . ?
N1 C1 C14 N2 -0.22(16) . . . . ?
C2 C1 C14 N2 -179.25(13) . . . . ?
N1 C1 C14 C13 179.22(13) . . . . ?
C2 C1 C14 C13 0.2(2) . . . . ?
C12 C13 C14 N2 -1.5(2) . . . . ?
C8 C13 C14 N2 178.32(14) . . . . ?
C12 C13 C14 C1 179.11(14) . . . . ?
C8 C13 C14 C1 -1.0(2) . . . . ?
N2 C15 C16 C17 -9.5(3) . . . . ?
N1 C15 C16 C17 170.46(16) . . . . ?
C15 C16 C17 C18 -179.73(15) . . . . ?
C16 C17 C18 C19 -13.8(3) . . . . ?
C16 C17 C18 C23 166.04(17) . . . . ?
C23 C18 C19 C20 -1.1(2) . . . . ?
C17 C18 C19 C20 178.69(16) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C18 -1.0(3) . . . . ?
C19 C18 C23 C22 1.7(2) . . . . ?
C17 C18 C23 C22 -178.16(15) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
N1 C24 C25 C26 -179.79(17) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C25 C24 C29 C28 -1.1(3) . . . . ?
N1 C24 C29 C28 178.71(16) . . . . ?
C27 C28 C29 C24 1.2(3) . . . . ?
N2 C15 N1 C1 0.23(17) . . . . ?
C16 C15 N1 C1 -179.71(14) . . . . ?
N2 C15 N1 C24 -179.66(13) . . . . ?
C16 C15 N1 C24 0.4(2) . . . . ?
C14 C1 N1 C15 0.00(15) . . . . ?
C2 C1 N1 C15 178.91(15) . . . . ?
C14 C1 N1 C24 179.88(14) . . . . ?
C2 C1 N1 C24 -1.2(3) . . . . ?
C25 C24 N1 C15 -74.8(2) . . . . ?
C29 C24 N1 C15 105.32(18) . . . . ?
C25 C24 N1 C1 105.30(19) . . . . ?
C29 C24 N1 C1 -74.5(2) . . . . ?
N1 C15 N2 C14 -0.35(17) . . . . ?
C16 C15 N2 C14 179.58(15) . . . . ?
C1 C14 N2 C15 0.36(17) . . . . ?
C13 C14 N2 C15 -179.05(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.031
_database_code_depnum_ccdc_archive 'CCDC 960194'