# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 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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# 
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#  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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 905986'
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 N4'
_chemical_formula_sum            'C32 H16 N4'
_chemical_formula_weight         456.49

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.945(4)
_cell_length_b                   9.0720(18)
_cell_length_c                   14.608(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.45(3)
_cell_angle_gamma                90.00
_cell_volume                     2336.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6875
_cell_measurement_theta_min      2.2450
_cell_measurement_theta_max      26.0215

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7876
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18061
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         26.02
_reflns_number_total             4575
_reflns_number_gt                4132
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_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^)+(0.0938P)^2^+1.2263P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4575
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0980
_refine_ls_wR_factor_ref         0.2588
_refine_ls_wR_factor_gt          0.2497
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_restrained_S_all      1.377
_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 0.3136(2) 0.5695(4) 0.1165(3) 0.0619(9) Uani 1 1 d . . .
N2 N 0.1153(2) 0.6978(4) 0.1668(3) 0.0692(11) Uani 1 1 d . . .
N3 N 0.3520(2) -0.1654(4) 0.3620(3) 0.0595(9) Uani 1 1 d . . .
N4 N 0.1498(2) -0.1024(4) 0.4078(3) 0.0605(9) Uani 1 1 d . . .
C1 C 0.6051(2) 0.4033(5) 0.3787(3) 0.0611(11) Uani 1 1 d . . .
H1A H 0.6088 0.3006 0.3924 0.073 Uiso 1 1 calc R . .
C2 C 0.6653(2) 0.4754(6) 0.3655(3) 0.0673(12) Uani 1 1 d . . .
H2A H 0.7093 0.4211 0.3699 0.081 Uiso 1 1 calc R . .
C3 C 0.6624(3) 0.6229(6) 0.3465(3) 0.0664(13) Uani 1 1 d . . .
H3A H 0.7038 0.6711 0.3370 0.080 Uiso 1 1 calc R . .
C4 C 0.5982(3) 0.7017(6) 0.3411(3) 0.0661(12) Uani 1 1 d . . .
H4A H 0.5955 0.8046 0.3283 0.079 Uiso 1 1 calc R . .
C5 C 0.5377(2) 0.6297(5) 0.3546(3) 0.0574(10) Uani 1 1 d . . .
H5A H 0.4943 0.6847 0.3518 0.069 Uiso 1 1 calc R . .
C6 C 0.5399(2) 0.4776(4) 0.3722(2) 0.0459(9) Uani 1 1 d . . .
C7 C 0.4739(2) 0.3995(4) 0.3825(2) 0.0430(8) Uani 1 1 d . . .
C8 C 0.4804(2) 0.2583(4) 0.4236(3) 0.0482(9) Uani 1 1 d . . .
H8A H 0.5286 0.2114 0.4476 0.058 Uiso 1 1 calc R . .
C9 C 0.4182(2) 0.1859(4) 0.4299(3) 0.0464(9) Uani 1 1 d . . .
H9A H 0.4246 0.0912 0.4596 0.056 Uiso 1 1 calc R . .
C10 C 0.34659(19) 0.2487(4) 0.3939(2) 0.0379(7) Uani 1 1 d . . .
C11 C 0.33885(18) 0.3904(4) 0.3516(2) 0.0384(8) Uani 1 1 d . . .
C12 C 0.40230(19) 0.4641(4) 0.3484(2) 0.0412(8) Uani 1 1 d . . .
H12A H 0.3966 0.5611 0.3221 0.049 Uiso 1 1 calc R . .
C13 C 0.27840(19) 0.1803(4) 0.4018(2) 0.0376(7) Uani 1 1 d . . .
C14 C 0.26606(19) 0.0313(4) 0.3949(2) 0.0409(8) Uani 1 1 d . . .
C15 C 0.3167(2) -0.0733(4) 0.3771(3) 0.0465(9) Uani 1 1 d . . .
C16 C 0.1999(2) -0.0386(4) 0.4021(3) 0.0450(9) Uani 1 1 d . . .
C17 C 0.26315(19) 0.4609(3) 0.3165(3) 0.0397(8) Uani 1 1 d . . .
C18 C 0.2397(2) 0.5481(4) 0.2343(3) 0.0459(9) Uani 1 1 d . . .
C19 C 0.2831(2) 0.5608(4) 0.1713(3) 0.0491(9) Uani 1 1 d . . .
C20 C 0.1692(2) 0.6277(4) 0.1977(3) 0.0522(10) Uani 1 1 d . . .
C21 C 0.22347(19) 0.2860(3) 0.4173(2) 0.0390(8) Uani 1 1 d . . .
C22 C 0.18293(18) 0.2531(4) 0.4768(3) 0.0409(8) Uani 1 1 d . . .
H22A H 0.1874 0.1573 0.5047 0.049 Uiso 1 1 calc R . .
C23 C 0.13571(19) 0.3557(4) 0.4971(3) 0.0411(8) Uani 1 1 d . . .
C24 C 0.1288(2) 0.4943(4) 0.4537(3) 0.0473(9) Uani 1 1 d . . .
H24A H 0.0969 0.5661 0.4660 0.057 Uiso 1 1 calc R . .
C25 C 0.1678(2) 0.5287(4) 0.3931(3) 0.0472(9) Uani 1 1 d . . .
H25A H 0.1614 0.6234 0.3634 0.057 Uiso 1 1 calc R . .
C26 C 0.21627(19) 0.4274(4) 0.3745(3) 0.0412(8) Uani 1 1 d . . .
C27 C 0.09819(19) 0.3195(4) 0.5675(3) 0.0435(8) Uani 1 1 d . . .
C28 C 0.0714(2) 0.1775(4) 0.5733(3) 0.0489(9) Uani 1 1 d . . .
H28A H 0.0766 0.1023 0.5310 0.059 Uiso 1 1 calc R . .
C29 C 0.0375(2) 0.1455(5) 0.6400(3) 0.0541(10) Uani 1 1 d . . .
H29A H 0.0196 0.0485 0.6430 0.065 Uiso 1 1 calc R . .
C30 C 0.0293(2) 0.2528(5) 0.7022(3) 0.0563(10) Uani 1 1 d . . .
H30A H 0.0056 0.2300 0.7476 0.068 Uiso 1 1 calc R . .
C31 C 0.0555(2) 0.3919(5) 0.6982(3) 0.0580(11) Uani 1 1 d . . .
H31A H 0.0506 0.4654 0.7418 0.070 Uiso 1 1 calc R . .
C32 C 0.0892(2) 0.4270(4) 0.6305(3) 0.0530(10) Uani 1 1 d . . .
H32A H 0.1062 0.5247 0.6274 0.064 Uiso 1 1 calc R . .

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
N1 0.072(2) 0.059(2) 0.052(2) 0.0024(16) 0.0187(18) -0.0061(18)
N2 0.063(2) 0.051(2) 0.081(3) 0.0122(18) 0.012(2) 0.0161(18)
N3 0.070(2) 0.0427(18) 0.069(2) -0.0002(16) 0.0290(19) 0.0136(17)
N4 0.050(2) 0.0402(18) 0.085(3) -0.0064(16) 0.0172(18) -0.0041(15)
C1 0.050(2) 0.070(3) 0.065(3) -0.010(2) 0.023(2) -0.003(2)
C2 0.048(2) 0.098(4) 0.062(3) -0.010(2) 0.028(2) -0.006(2)
C3 0.054(3) 0.099(4) 0.046(2) -0.002(2) 0.0180(19) -0.027(2)
C4 0.065(3) 0.077(3) 0.051(2) 0.008(2) 0.015(2) -0.020(2)
C5 0.050(2) 0.068(3) 0.052(2) 0.0069(19) 0.0163(18) -0.010(2)
C6 0.044(2) 0.056(2) 0.0369(18) -0.0059(15) 0.0148(15) -0.0056(17)
C7 0.0432(19) 0.048(2) 0.0372(18) -0.0067(15) 0.0138(15) -0.0004(16)
C8 0.0378(19) 0.055(2) 0.049(2) 0.0028(17) 0.0122(16) 0.0114(17)
C9 0.0435(19) 0.0417(19) 0.051(2) 0.0037(15) 0.0140(16) 0.0091(16)
C10 0.0386(17) 0.0345(17) 0.0382(18) -0.0006(13) 0.0112(14) 0.0037(14)
C11 0.0374(18) 0.0370(17) 0.0376(17) -0.0052(13) 0.0098(14) 0.0011(14)
C12 0.0449(19) 0.0411(18) 0.0351(17) -0.0027(14) 0.0115(14) 0.0001(15)
C13 0.0398(17) 0.0344(17) 0.0352(17) 0.0002(13) 0.0098(14) 0.0044(14)
C14 0.0412(18) 0.0364(17) 0.0402(18) -0.0013(14) 0.0092(14) 0.0081(14)
C15 0.055(2) 0.0361(19) 0.047(2) 0.0018(15) 0.0176(17) 0.0067(17)
C16 0.048(2) 0.0279(17) 0.054(2) -0.0044(14) 0.0123(16) 0.0021(15)
C17 0.0412(18) 0.0258(15) 0.048(2) -0.0023(13) 0.0108(15) 0.0000(14)
C18 0.0442(19) 0.0315(17) 0.056(2) -0.0016(15) 0.0115(17) 0.0003(15)
C19 0.054(2) 0.040(2) 0.046(2) 0.0034(16) 0.0102(18) -0.0001(17)
C20 0.056(2) 0.0367(19) 0.057(2) 0.0071(16) 0.0126(18) 0.0029(18)
C21 0.0385(18) 0.0296(16) 0.0463(19) -0.0013(13) 0.0123(15) 0.0025(13)
C22 0.0362(17) 0.0317(17) 0.051(2) -0.0002(14) 0.0112(15) -0.0008(14)
C23 0.0379(18) 0.0334(17) 0.051(2) -0.0069(14) 0.0147(15) -0.0017(14)
C24 0.0376(19) 0.0391(19) 0.064(2) -0.0058(16) 0.0170(17) 0.0036(15)
C25 0.0423(19) 0.0320(17) 0.062(2) 0.0010(16) 0.0122(17) 0.0041(15)
C26 0.0342(17) 0.0357(18) 0.051(2) -0.0033(14) 0.0122(15) 0.0001(14)
C27 0.0376(18) 0.0365(18) 0.051(2) -0.0055(15) 0.0104(15) 0.0032(14)
C28 0.047(2) 0.044(2) 0.058(2) -0.0090(17) 0.0223(18) 0.0021(16)
C29 0.047(2) 0.050(2) 0.068(3) -0.0043(18) 0.0245(19) -0.0008(18)
C30 0.045(2) 0.066(3) 0.060(2) -0.001(2) 0.0209(19) 0.0028(19)
C31 0.047(2) 0.067(3) 0.060(2) -0.018(2) 0.0191(19) 0.0010(19)
C32 0.048(2) 0.044(2) 0.065(2) -0.0139(18) 0.0173(19) -0.0010(17)

_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 C19 1.149(5) . ?
N2 C20 1.147(5) . ?
N3 C15 1.142(5) . ?
N4 C16 1.141(5) . ?
C1 C6 1.379(5) . ?
C1 C2 1.388(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.364(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.492(5) . ?
C7 C12 1.392(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.383(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.411(5) . ?
C10 C13 1.475(5) . ?
C11 C12 1.391(5) . ?
C11 C17 1.480(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.369(5) . ?
C13 C21 1.493(4) . ?
C14 C15 1.438(5) . ?
C14 C16 1.443(5) . ?
C17 C18 1.368(5) . ?
C17 C26 1.466(5) . ?
C18 C20 1.438(5) . ?
C18 C19 1.446(6) . ?
C21 C22 1.386(5) . ?
C21 C26 1.412(5) . ?
C22 C23 1.396(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(5) . ?
C23 C27 1.485(5) . ?
C24 C25 1.380(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25A 0.9500 . ?
C27 C32 1.393(5) . ?
C27 C28 1.399(5) . ?
C28 C29 1.378(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.378(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.365(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.397(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?

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
C6 C1 C2 121.3(4) . . ?
C6 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 117.4(4) . . ?
C1 C6 C7 121.5(4) . . ?
C5 C6 C7 121.1(3) . . ?
C12 C7 C8 117.4(3) . . ?
C12 C7 C6 120.5(3) . . ?
C8 C7 C6 122.1(3) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C11 118.1(3) . . ?
C9 C10 C13 124.2(3) . . ?
C11 C10 C13 117.6(3) . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 C17 121.3(3) . . ?
C10 C11 C17 118.6(3) . . ?
C11 C12 C7 121.8(3) . . ?
C11 C12 H12A 119.1 . . ?
C7 C12 H12A 119.1 . . ?
C14 C13 C10 122.7(3) . . ?
C14 C13 C21 122.4(3) . . ?
C10 C13 C21 114.9(3) . . ?
C13 C14 C15 123.9(3) . . ?
C13 C14 C16 123.9(3) . . ?
C15 C14 C16 112.2(3) . . ?
N3 C15 C14 174.0(4) . . ?
N4 C16 C14 175.6(4) . . ?
C18 C17 C26 123.7(3) . . ?
C18 C17 C11 121.1(3) . . ?
C26 C17 C11 115.1(3) . . ?
C17 C18 C20 125.2(4) . . ?
C17 C18 C19 121.7(3) . . ?
C20 C18 C19 112.9(3) . . ?
N1 C19 C18 175.9(4) . . ?
N2 C20 C18 175.9(4) . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 C13 122.3(3) . . ?
C26 C21 C13 118.4(3) . . ?
C21 C22 C23 122.3(3) . . ?
C21 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C24 C23 C22 117.8(3) . . ?
C24 C23 C27 121.8(3) . . ?
C22 C23 C27 120.3(3) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C25 C26 C21 118.4(3) . . ?
C25 C26 C17 123.8(3) . . ?
C21 C26 C17 117.7(3) . . ?
C32 C27 C28 118.0(4) . . ?
C32 C27 C23 120.5(3) . . ?
C28 C27 C23 121.5(3) . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C27 C32 C31 120.4(4) . . ?
C27 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?

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
C6 C1 C2 C3 0.5(7) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C2 C1 C6 C5 -1.7(6) . . . . ?
C2 C1 C6 C7 177.6(4) . . . . ?
C4 C5 C6 C1 1.9(6) . . . . ?
C4 C5 C6 C7 -177.5(3) . . . . ?
C1 C6 C7 C12 -161.3(4) . . . . ?
C5 C6 C7 C12 18.1(5) . . . . ?
C1 C6 C7 C8 16.8(5) . . . . ?
C5 C6 C7 C8 -163.8(4) . . . . ?
C12 C7 C8 C9 0.1(5) . . . . ?
C6 C7 C8 C9 -178.1(3) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C8 C9 C10 C13 -177.5(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C13 C10 C11 C12 175.7(3) . . . . ?
C9 C10 C11 C17 -177.6(3) . . . . ?
C13 C10 C11 C17 -0.9(4) . . . . ?
C10 C11 C12 C7 2.5(5) . . . . ?
C17 C11 C12 C7 179.1(3) . . . . ?
C8 C7 C12 C11 -2.1(5) . . . . ?
C6 C7 C12 C11 176.1(3) . . . . ?
C9 C10 C13 C14 -35.9(5) . . . . ?
C11 C10 C13 C14 147.6(3) . . . . ?
C9 C10 C13 C21 144.4(3) . . . . ?
C11 C10 C13 C21 -32.1(4) . . . . ?
C10 C13 C14 C15 -1.6(5) . . . . ?
C21 C13 C14 C15 178.1(3) . . . . ?
C10 C13 C14 C16 -179.9(3) . . . . ?
C21 C13 C14 C16 -0.2(5) . . . . ?
C13 C14 C15 N3 -171(4) . . . . ?
C16 C14 C15 N3 7(4) . . . . ?
C13 C14 C16 N4 -172(5) . . . . ?
C15 C14 C16 N4 9(5) . . . . ?
C12 C11 C17 C18 38.9(5) . . . . ?
C10 C11 C17 C18 -144.4(3) . . . . ?
C12 C11 C17 C26 -142.4(3) . . . . ?
C10 C11 C17 C26 34.3(4) . . . . ?
C26 C17 C18 C20 5.1(6) . . . . ?
C11 C17 C18 C20 -176.3(3) . . . . ?
C26 C17 C18 C19 -170.8(3) . . . . ?
C11 C17 C18 C19 7.8(5) . . . . ?
C17 C18 C19 N1 132(5) . . . . ?
C20 C18 C19 N1 -44(6) . . . . ?
C17 C18 C20 N2 144(6) . . . . ?
C19 C18 C20 N2 -40(7) . . . . ?
C14 C13 C21 C22 36.8(5) . . . . ?
C10 C13 C21 C22 -143.5(3) . . . . ?
C14 C13 C21 C26 -147.0(3) . . . . ?
C10 C13 C21 C26 32.7(4) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
C13 C21 C22 C23 175.3(3) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C21 C22 C23 C27 -175.1(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C27 C23 C24 C25 176.1(3) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 C21 1.5(5) . . . . ?
C24 C25 C26 C17 -175.5(3) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
C13 C21 C26 C25 -176.8(3) . . . . ?
C22 C21 C26 C17 176.7(3) . . . . ?
C13 C21 C26 C17 0.4(4) . . . . ?
C18 C17 C26 C25 -37.9(5) . . . . ?
C11 C17 C26 C25 143.5(3) . . . . ?
C18 C17 C26 C21 145.0(3) . . . . ?
C11 C17 C26 C21 -33.6(4) . . . . ?
C24 C23 C27 C32 -33.4(5) . . . . ?
C22 C23 C27 C32 142.9(3) . . . . ?
C24 C23 C27 C28 147.1(4) . . . . ?
C22 C23 C27 C28 -36.6(5) . . . . ?
C32 C27 C28 C29 -0.3(5) . . . . ?
C23 C27 C28 C29 179.2(3) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
C29 C30 C31 C32 1.1(6) . . . . ?
C28 C27 C32 C31 1.0(5) . . . . ?
C23 C27 C32 C31 -178.5(3) . . . . ?
C30 C31 C32 C27 -1.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.079