# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_publ_contact_author_name        'Professor Duncan Bruce'
_publ_contact_author_address     
;Department of Chemistry
University of York
Heslington
York
YO10 5DD
UK
;
_publ_contact_author_email       db519@york.ac.uk
_publ_contact_author_phone       '+44 904 434085'
_publ_contact_author_fax         '+44 904 432516'
loop_
_publ_author_name
_publ_author_address
D.W.Bruce
;Department of Chemistry
University of York
Heslington
York
YO10 5DD
UK
;
V.N.Kozhevnikov
;Department of Chemistry
University of York
Heslington
York
YO10 5DD
UK
;
A.C.Whitwood
;Department of Chemistry
University of York
Heslington
York
YO10 5DD
UK
;
_publ_section_title              
;
Liquid-crystalline Terpyridines
;

data_dwb0701m
_database_code_depnum_ccdc_archive 'CCDC 647485'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H31 N3 O2'
_chemical_formula_sum            'C35 H31 N3 O2'
_chemical_formula_weight         525.63

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.1072(12)
_cell_length_b                   15.3466(12)
_cell_length_c                   11.0231(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.079(2)
_cell_angle_gamma                90.00
_cell_volume                     2697.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3627
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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  'CCD area detector'
_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            13663
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         28.36
_reflns_number_total             3362
_reflns_number_gt                2639
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.

The cyclopentyl ring exhibited disorder in the position of C10. This was
modelled in two positions which the relative occupancy of which was
allowed to refine and found to be about 3:1. C9 and C11 were each modelled as
two coincident atoms to allow use of a riding model for their hydrogens;
The position of the latter being dependent upon the position of C10.
;

_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^)+(0.0789P)^2^+0.7769P] 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         3362
_refine_ls_number_parameters     193
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.02618(7) 0.15879(8) 1.15780(11) 0.0152(3) Uani 1 1 d . . .
C2 C 0.02452(8) 0.06748(8) 1.15298(11) 0.0174(3) Uani 1 1 d . . .
H2 H 0.0400 0.0375 1.0841 0.021 Uiso 1 1 calc R . .
C3 C 0.0000 0.02180(11) 1.2500 0.0189(4) Uani 1 2 d S . .
H3 H 0.0000 -0.0401 1.2500 0.023 Uiso 1 2 calc SR . .
C4 C 0.06030(8) 0.20666(8) 1.05771(11) 0.0160(3) Uani 1 1 d . A .
C5 C 0.09536(8) 0.29008(8) 1.06917(12) 0.0186(3) Uani 1 1 d . . .
C6 C 0.13115(8) 0.32537(8) 0.97136(12) 0.0201(3) Uani 1 1 d . A .
C7 C 0.13063(8) 0.27885(8) 0.86305(11) 0.0177(3) Uani 1 1 d . . .
C8 C 0.09365(8) 0.19602(8) 0.86121(11) 0.0190(3) Uani 1 1 d . A .
H8 H 0.0923 0.1628 0.7883 0.023 Uiso 1 1 calc R . .
C9A C 0.10567(10) 0.35259(9) 1.17579(13) 0.0294(3) Uani 0.733(13) 1 d P A 1
H9A H 0.1524 0.3345 1.2390 0.035 Uiso 0.733(13) 1 calc PR A 1
H9B H 0.0536 0.3565 1.2136 0.035 Uiso 0.733(13) 1 calc PR A 1
C10A C 0.1250(4) 0.4389(3) 1.1176(4) 0.0364(9) Uani 0.733(13) 1 d PU A 1
H10A H 0.1633 0.4745 1.1759 0.044 Uiso 0.733(13) 1 calc PR A 1
H10B H 0.0728 0.4723 1.0927 0.044 Uiso 0.733(13) 1 calc PR A 1
C11A C 0.16678(12) 0.41466(10) 1.00508(14) 0.0343(4) Uani 0.733(13) 1 d P A 1
H11A H 0.1518 0.4567 0.9374 0.041 Uiso 0.733(13) 1 calc PR A 1
H11B H 0.2286 0.4125 1.0259 0.041 Uiso 0.733(13) 1 calc PR A 1
C9B C 0.10567(10) 0.35259(9) 1.17579(13) 0.0294(3) Uani 0.267(13) 1 d P A 2
H9C H 0.1331 0.3240 1.2515 0.035 Uiso 0.267(13) 1 calc PR A 2
H9D H 0.0509 0.3766 1.1906 0.035 Uiso 0.267(13) 1 calc PR A 2
C10B C 0.1618(12) 0.4239(11) 1.1328(12) 0.051(4) Uani 0.267(13) 1 d PU A 2
H10C H 0.1386 0.4820 1.1483 0.061 Uiso 0.267(13) 1 calc PR A 2
H10D H 0.2188 0.4198 1.1799 0.061 Uiso 0.267(13) 1 calc PR A 2
C11B C 0.16678(12) 0.41466(10) 1.00508(14) 0.0343(4) Uani 0.267(13) 1 d P A 2
H11C H 0.2257 0.4187 0.9894 0.041 Uiso 0.267(13) 1 calc PR A 2
H11D H 0.1335 0.4604 0.9572 0.041 Uiso 0.267(13) 1 calc PR A 2
C12 C 0.16363(8) 0.31093(8) 0.75207(11) 0.0181(3) Uani 1 1 d . A .
C13 C 0.24384(8) 0.34578(9) 0.75577(12) 0.0204(3) Uani 1 1 d . . .
H13 H 0.2781 0.3525 0.8327 0.024 Uiso 1 1 calc R A .
C14 C 0.27487(8) 0.37100(9) 0.64955(12) 0.0206(3) Uani 1 1 d . A .
H14 H 0.3301 0.3936 0.6539 0.025 Uiso 1 1 calc R . .
C15 C 0.22440(8) 0.36284(8) 0.53706(12) 0.0192(3) Uani 1 1 d . . .
C16 C 0.14368(9) 0.32873(9) 0.53147(12) 0.0232(3) Uani 1 1 d . A .
H16 H 0.1090 0.3230 0.4547 0.028 Uiso 1 1 calc R . .
C17 C 0.11427(8) 0.30328(9) 0.63752(12) 0.0225(3) Uani 1 1 d . . .
H17 H 0.0592 0.2800 0.6328 0.027 Uiso 1 1 calc R A .
C18 C 0.32732(9) 0.42618(10) 0.42786(13) 0.0249(3) Uani 1 1 d . . .
H18A H 0.3320 0.4769 0.4825 0.037 Uiso 1 1 calc R A .
H18B H 0.3338 0.4448 0.3447 0.037 Uiso 1 1 calc R . .
H18C H 0.3713 0.3840 0.4570 0.037 Uiso 1 1 calc R . .
N1 N 0.0000 0.20403(9) 1.2500 0.0157(3) Uani 1 2 d S . .
N2 N 0.06033(7) 0.16015(7) 0.95304(10) 0.0184(2) Uani 1 1 d . . .
O1 O 0.24733(6) 0.38681(6) 0.42700(8) 0.0235(2) Uani 1 1 d . A .

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 0.0150(5) 0.0127(6) 0.0171(6) 0.0008(4) -0.0002(4) 0.0004(4)
C2 0.0187(6) 0.0135(6) 0.0199(6) -0.0021(4) 0.0023(5) 0.0012(5)
C3 0.0203(8) 0.0107(8) 0.0255(9) 0.000 0.0028(7) 0.000
C4 0.0170(5) 0.0135(6) 0.0172(6) 0.0002(4) 0.0017(5) 0.0017(4)
C5 0.0224(6) 0.0145(6) 0.0185(6) -0.0014(5) 0.0021(5) -0.0017(5)
C6 0.0241(6) 0.0152(6) 0.0210(6) -0.0003(5) 0.0027(5) -0.0032(5)
C7 0.0176(6) 0.0164(6) 0.0188(6) 0.0011(5) 0.0018(5) 0.0000(5)
C8 0.0232(6) 0.0159(6) 0.0185(6) -0.0028(5) 0.0049(5) 0.0002(5)
C9A 0.0452(9) 0.0216(7) 0.0231(7) -0.0064(5) 0.0107(6) -0.0144(6)
C10A 0.063(2) 0.0195(13) 0.0310(16) -0.0086(10) 0.0209(18) -0.0193(16)
C11A 0.0551(10) 0.0229(7) 0.0275(8) -0.0071(6) 0.0156(7) -0.0193(7)
C9B 0.0452(9) 0.0216(7) 0.0231(7) -0.0064(5) 0.0107(6) -0.0144(6)
C10B 0.079(9) 0.043(7) 0.035(5) -0.015(4) 0.020(6) -0.043(7)
C11B 0.0551(10) 0.0229(7) 0.0275(8) -0.0071(6) 0.0156(7) -0.0193(7)
C12 0.0211(6) 0.0139(6) 0.0196(6) 0.0004(5) 0.0042(5) 0.0003(5)
C13 0.0187(6) 0.0218(6) 0.0197(6) 0.0012(5) -0.0006(5) 0.0002(5)
C14 0.0167(6) 0.0196(6) 0.0253(7) 0.0014(5) 0.0027(5) -0.0013(5)
C15 0.0230(6) 0.0148(6) 0.0208(6) 0.0008(5) 0.0069(5) 0.0005(5)
C16 0.0237(7) 0.0272(7) 0.0184(6) -0.0003(5) 0.0011(5) -0.0059(5)
C17 0.0209(6) 0.0238(7) 0.0229(7) -0.0012(5) 0.0040(5) -0.0072(5)
C18 0.0226(6) 0.0275(7) 0.0261(7) 0.0004(6) 0.0085(5) -0.0052(5)
N1 0.0173(7) 0.0128(7) 0.0170(7) 0.000 0.0023(6) 0.000
N2 0.0221(5) 0.0142(5) 0.0196(5) -0.0014(4) 0.0049(4) 0.0009(4)
O1 0.0234(5) 0.0280(5) 0.0198(5) 0.0023(4) 0.0056(4) -0.0062(4)

_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 N1 1.3465(14) . ?
C1 C2 1.4025(17) . ?
C1 C4 1.4931(16) . ?
C2 C3 1.3820(15) . ?
C2 H2 0.9500 . ?
C3 C2 1.3820(15) 2_557 ?
C3 H3 0.9500 . ?
C4 N2 1.3568(15) . ?
C4 C5 1.3977(17) . ?
C5 C6 1.4010(18) . ?
C5 C9A 1.5081(18) . ?
C6 C7 1.3901(17) . ?
C6 C11A 1.5116(19) . ?
C7 C8 1.4027(18) . ?
C7 C12 1.4847(17) . ?
C8 N2 1.3298(16) . ?
C8 H8 0.9500 . ?
C9A C10A 1.522(4) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.538(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C12 C13 1.3935(18) . ?
C12 C17 1.3994(18) . ?
C13 C14 1.3911(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3896(19) . ?
C14 H14 0.9500 . ?
C15 O1 1.3673(15) . ?
C15 C16 1.3948(18) . ?
C16 C17 1.3782(18) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 O1 1.4219(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 C1 1.3465(14) 2_557 ?

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
N1 C1 C2 122.51(11) . . ?
N1 C1 C4 119.40(11) . . ?
C2 C1 C4 118.07(11) . . ?
C3 C2 C1 118.92(12) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C2 119.03(16) 2_557 . ?
C2 C3 H3 120.5 2_557 . ?
C2 C3 H3 120.5 . . ?
N2 C4 C5 120.68(11) . . ?
N2 C4 C1 114.43(11) . . ?
C5 C4 C1 124.74(11) . . ?
C4 C5 C6 119.29(12) . . ?
C4 C5 C9A 130.68(12) . . ?
C6 C5 C9A 109.98(11) . . ?
C7 C6 C5 120.59(12) . . ?
C7 C6 C11A 129.27(12) . . ?
C5 C6 C11A 110.14(11) . . ?
C6 C7 C8 115.42(11) . . ?
C6 C7 C12 125.28(11) . . ?
C8 C7 C12 119.28(11) . . ?
N2 C8 C7 125.46(12) . . ?
N2 C8 H8 117.3 . . ?
C7 C8 H8 117.3 . . ?
C5 C9A C10A 103.40(19) . . ?
C5 C9A H9A 111.1 . . ?
C10A C9A H9A 111.1 . . ?
C5 C9A H9B 111.1 . . ?
C10A C9A H9B 111.1 . . ?
H9A C9A H9B 109.0 . . ?
C9A C10A C11A 105.5(3) . . ?
C9A C10A H10A 110.6 . . ?
C11A C10A H10A 110.6 . . ?
C9A C10A H10B 110.6 . . ?
C11A C10A H10B 110.6 . . ?
H10A C10A H10B 108.8 . . ?
C6 C11A C10A 102.91(19) . . ?
C6 C11A H11A 111.2 . . ?
C10A C11A H11A 111.2 . . ?
C6 C11A H11B 111.2 . . ?
C10A C11A H11B 111.2 . . ?
H11A C11A H11B 109.1 . . ?
H10C C10B H10D 108.1 . . ?
C13 C12 C17 117.74(12) . . ?
C13 C12 C7 122.75(11) . . ?
C17 C12 C7 119.46(11) . . ?
C14 C13 C12 121.56(12) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 119.45(12) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O1 C15 C14 124.78(12) . . ?
O1 C15 C16 115.35(11) . . ?
C14 C15 C16 119.87(12) . . ?
C17 C16 C15 119.89(12) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 121.48(12) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 N1 C1 117.93(15) . 2_557 ?
C8 N2 C4 118.55(11) . . ?
C15 O1 C18 117.76(10) . . ?

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
N1 C1 C2 C3 -4.09(16) . . . . ?
C4 C1 C2 C3 174.46(9) . . . . ?
C1 C2 C3 C2 1.93(8) . . . 2_557 ?
N1 C1 C4 N2 -160.48(9) . . . . ?
C2 C1 C4 N2 20.92(16) . . . . ?
N1 C1 C4 C5 23.86(17) . . . . ?
C2 C1 C4 C5 -154.74(12) . . . . ?
N2 C4 C5 C6 -0.32(19) . . . . ?
C1 C4 C5 C6 175.08(11) . . . . ?
N2 C4 C5 C9A -177.58(13) . . . . ?
C1 C4 C5 C9A -2.2(2) . . . . ?
C4 C5 C6 C7 1.1(2) . . . . ?
C9A C5 C6 C7 178.94(12) . . . . ?
C4 C5 C6 C11A -178.64(13) . . . . ?
C9A C5 C6 C11A -0.86(17) . . . . ?
C5 C6 C7 C8 -0.92(18) . . . . ?
C11A C6 C7 C8 178.83(15) . . . . ?
C5 C6 C7 C12 177.54(12) . . . . ?
C11A C6 C7 C12 -2.7(2) . . . . ?
C6 C7 C8 N2 -0.13(19) . . . . ?
C12 C7 C8 N2 -178.69(12) . . . . ?
C4 C5 C9A C10A -164.7(3) . . . . ?
C6 C5 C9A C10A 17.9(3) . . . . ?
C5 C9A C10A C11A -27.5(4) . . . . ?
C7 C6 C11A C10A 163.9(3) . . . . ?
C5 C6 C11A C10A -16.3(3) . . . . ?
C9A C10A C11A C6 26.9(4) . . . . ?
C6 C7 C12 C13 51.38(19) . . . . ?
C8 C7 C12 C13 -130.22(14) . . . . ?
C6 C7 C12 C17 -131.19(14) . . . . ?
C8 C7 C12 C17 47.21(17) . . . . ?
C17 C12 C13 C14 -1.0(2) . . . . ?
C7 C12 C13 C14 176.45(12) . . . . ?
C12 C13 C14 C15 1.2(2) . . . . ?
C13 C14 C15 O1 178.78(12) . . . . ?
C13 C14 C15 C16 -0.7(2) . . . . ?
O1 C15 C16 C17 -179.46(12) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C15 C16 C17 C12 0.1(2) . . . . ?
C13 C12 C17 C16 0.4(2) . . . . ?
C7 C12 C17 C16 -177.19(12) . . . . ?
C2 C1 N1 C1 2.07(8) . . . 2_557 ?
C4 C1 N1 C1 -176.47(12) . . . 2_557 ?
C7 C8 N2 C4 0.95(19) . . . . ?
C5 C4 N2 C8 -0.69(18) . . . . ?
C1 C4 N2 C8 -176.54(11) . . . . ?
C14 C15 O1 C18 -2.66(19) . . . . ?
C16 C15 O1 C18 176.81(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.058