# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2008


data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

loop_
_publ_author_name
_publ_author_address
'Ronald Castellano'
;
Department of Chemistry
University of Florida
P.O. Box 117200
Gainesville, Florida 32611-7200, USA
;
'Khalil Abboud' ''
'Bobby G. Sumpter' ''
'Ling Yuan.' ''

_publ_contact_author_name        'Ronald Castellano'
_publ_contact_author_email       CASTELLANO@CHEM.UFL.EDU

_publ_section_title              
;
Links between through-bond interactions and assembly
structure in simple piperidones
;

# Attachment 'ly01-5_new.cif'

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 686114'

_audit_update_record             
;
2008-02-04 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H23 N O'
_chemical_formula_weight         293.39

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   P21/n

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

_cell_length_a                   9.5059(7)
_cell_length_b                   12.3970(9)
_cell_length_c                   14.7096(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.928(2)
_cell_angle_gamma                90.00
_cell_volume                     1689.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    97
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)'

_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  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        '< 1'
_diffrn_reflns_number            10768
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3786
_reflns_number_gt                2040
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_cell_refinement       
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.12 (Bruker 2000)'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'

_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^)+(0.0345P)^2^] 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         3786
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_restrained_S_all      0.787
_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 0.14590(9) 0.37669(7) 1.05257(6) 0.0332(2) Uani 1 1 d . . .
O1 O 0.37487(8) 0.64176(6) 1.03171(5) 0.0418(2) Uani 1 1 d . . .
C2 C 0.20325(12) 0.44657(9) 1.13223(7) 0.0354(3) Uani 1 1 d . . .
H2A H 0.3055 0.4279 1.1587 0.042 Uiso 1 1 calc R . .
H2B H 0.1483 0.4350 1.1812 0.042 Uiso 1 1 calc R . .
C3 C 0.19225(11) 0.56554(8) 1.10233(7) 0.0308(3) Uani 1 1 d . . .
H3A H 0.0884 0.5807 1.0739 0.037 Uiso 1 1 calc R . .
C4 C 0.27487(12) 0.57896(9) 1.02651(7) 0.0311(3) Uani 1 1 d . . .
C5 C 0.22713(12) 0.50328(9) 0.94505(7) 0.0310(3) Uani 1 1 d . . .
H5A H 0.1243 0.5205 0.9155 0.037 Uiso 1 1 calc R . .
C6 C 0.23208(12) 0.38773(9) 0.98242(8) 0.0353(3) Uani 1 1 d . . .
H6A H 0.1950 0.3376 0.9302 0.042 Uiso 1 1 calc R . .
H6B H 0.3334 0.3678 1.0103 0.042 Uiso 1 1 calc R . .
C7 C 0.14111(14) 0.26414(9) 1.08133(8) 0.0483(3) Uani 1 1 d . . .
H7A H 0.1023 0.2193 1.0266 0.072 Uiso 1 1 calc R . .
H7B H 0.0790 0.2578 1.1260 0.072 Uiso 1 1 calc R . .
H7C H 0.2388 0.2398 1.1107 0.072 Uiso 1 1 calc R . .
C8 C 0.31482(12) 0.51511(9) 0.87015(7) 0.0386(3) Uani 1 1 d . . .
H8A H 0.3275 0.5928 0.8586 0.046 Uiso 1 1 calc R . .
H8B H 0.4118 0.4836 0.8938 0.046 Uiso 1 1 calc R . .
C9 C 0.24581(12) 0.46133(9) 0.77911(8) 0.0347(3) Uani 1 1 d . . .
C10 C 0.12262(13) 0.50444(10) 0.72154(8) 0.0430(3) Uani 1 1 d . . .
H10A H 0.0805 0.5676 0.7406 0.052 Uiso 1 1 calc R . .
C11 C 0.05978(15) 0.45702(12) 0.63665(9) 0.0547(4) Uani 1 1 d . . .
H11A H -0.0247 0.4875 0.5985 0.066 Uiso 1 1 calc R . .
C12 C 0.11995(17) 0.36578(12) 0.60784(10) 0.0599(4) Uani 1 1 d . . .
H12A H 0.0770 0.3329 0.5499 0.072 Uiso 1 1 calc R . .
C13 C 0.24242(16) 0.32262(11) 0.66337(11) 0.0565(4) Uani 1 1 d . . .
H13A H 0.2852 0.2603 0.6433 0.068 Uiso 1 1 calc R . .
C14 C 0.30425(13) 0.36941(10) 0.74876(9) 0.0452(3) Uani 1 1 d . . .
H14A H 0.3880 0.3378 0.7870 0.054 Uiso 1 1 calc R . .
C15 C 0.23891(12) 0.64290(9) 1.18469(7) 0.0360(3) Uani 1 1 d . . .
H15A H 0.2141 0.6109 1.2407 0.043 Uiso 1 1 calc R . .
H15B H 0.3450 0.6520 1.1978 0.043 Uiso 1 1 calc R . .
C16 C 0.16815(12) 0.75202(9) 1.16655(7) 0.0319(3) Uani 1 1 d . . .
C17 C 0.03687(13) 0.77080(10) 1.19026(8) 0.0388(3) Uani 1 1 d . . .
H17A H -0.0050 0.7158 1.2206 0.047 Uiso 1 1 calc R . .
C18 C -0.03390(14) 0.86842(11) 1.17043(8) 0.0480(3) Uani 1 1 d . . .
H18A H -0.1238 0.8796 1.1870 0.058 Uiso 1 1 calc R . .
C19 C 0.02525(15) 0.94939(11) 1.12686(8) 0.0511(4) Uani 1 1 d . . .
H19A H -0.0234 1.0164 1.1133 0.061 Uiso 1 1 calc R . .
C20 C 0.15572(14) 0.93222(10) 1.10316(8) 0.0484(3) Uani 1 1 d . . .
H20A H 0.1973 0.9877 1.0731 0.058 Uiso 1 1 calc R . .
C21 C 0.22632(13) 0.83485(9) 1.12296(8) 0.0394(3) Uani 1 1 d . . .
H21A H 0.3164 0.8243 1.1065 0.047 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 0.0392(6) 0.0303(6) 0.0285(5) 0.0029(4) 0.0044(4) -0.0034(4)
O1 0.0382(5) 0.0419(5) 0.0466(5) -0.0046(4) 0.0123(4) -0.0080(4)
C2 0.0392(7) 0.0364(7) 0.0292(7) 0.0027(5) 0.0045(5) 0.0009(6)
C3 0.0279(6) 0.0341(7) 0.0292(6) 0.0006(5) 0.0037(5) 0.0012(5)
C4 0.0267(7) 0.0299(7) 0.0344(7) 0.0045(5) 0.0020(5) 0.0034(5)
C5 0.0277(6) 0.0355(7) 0.0292(6) 0.0017(5) 0.0050(5) -0.0004(5)
C6 0.0352(7) 0.0363(7) 0.0327(6) -0.0016(5) 0.0042(5) 0.0000(5)
C7 0.0668(9) 0.0366(8) 0.0395(7) 0.0038(6) 0.0074(7) -0.0085(6)
C8 0.0359(7) 0.0426(8) 0.0394(7) -0.0009(6) 0.0126(6) -0.0040(6)
C9 0.0367(7) 0.0354(7) 0.0356(7) 0.0005(6) 0.0159(6) -0.0052(6)
C10 0.0483(8) 0.0448(8) 0.0379(8) 0.0008(6) 0.0142(6) 0.0020(6)
C11 0.0561(9) 0.0709(10) 0.0365(8) 0.0021(7) 0.0089(7) -0.0037(8)
C12 0.0691(11) 0.0749(11) 0.0411(8) -0.0186(8) 0.0239(8) -0.0207(9)
C13 0.0640(10) 0.0498(9) 0.0659(10) -0.0185(8) 0.0361(9) -0.0104(8)
C14 0.0422(8) 0.0439(8) 0.0538(8) -0.0026(7) 0.0199(7) -0.0023(6)
C15 0.0374(7) 0.0383(7) 0.0303(7) 0.0000(5) 0.0035(5) -0.0009(6)
C16 0.0353(7) 0.0342(7) 0.0239(6) -0.0048(5) 0.0022(5) -0.0004(5)
C17 0.0394(7) 0.0439(8) 0.0325(7) -0.0080(6) 0.0071(6) -0.0037(6)
C18 0.0424(8) 0.0581(10) 0.0410(8) -0.0170(7) 0.0045(6) 0.0091(7)
C19 0.0636(10) 0.0411(8) 0.0418(8) -0.0069(6) -0.0027(7) 0.0149(7)
C20 0.0649(10) 0.0368(8) 0.0425(8) 0.0003(6) 0.0100(7) -0.0022(7)
C21 0.0429(8) 0.0393(8) 0.0369(7) -0.0016(6) 0.0109(6) -0.0013(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
N1 C6 1.4604(13) . ?
N1 C2 1.4611(13) . ?
N1 C7 1.4617(13) . ?
O1 C4 1.2178(12) . ?
C2 C3 1.5359(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5100(14) . ?
C3 C15 1.5309(14) . ?
C3 H3A 1.0000 . ?
C4 C5 1.5096(15) . ?
C5 C8 1.5301(14) . ?
C5 C6 1.5312(14) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.5083(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.3848(15) . ?
C9 C10 1.3893(16) . ?
C10 C11 1.3885(16) . ?
C10 H10A 0.9500 . ?
C11 C12 1.3764(18) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3724(18) . ?
C12 H12A 0.9500 . ?
C13 C14 1.3889(17) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.5078(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.3884(15) . ?
C16 C21 1.3892(15) . ?
C17 C18 1.3835(16) . ?
C17 H17A 0.9500 . ?
C18 C19 1.3769(17) . ?
C18 H18A 0.9500 . ?
C19 C20 1.3779(17) . ?
C19 H19A 0.9500 . ?
C20 C21 1.3802(15) . ?
C20 H20A 0.9500 . ?
C21 H21A 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 N1 C2 110.09(9) . . ?
C6 N1 C7 110.65(9) . . ?
C2 N1 C7 111.35(8) . . ?
N1 C2 C3 110.51(9) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C15 114.14(9) . . ?
C4 C3 C2 107.70(8) . . ?
C15 C3 C2 112.70(9) . . ?
C4 C3 H3A 107.3 . . ?
C15 C3 H3A 107.3 . . ?
C2 C3 H3A 107.3 . . ?
O1 C4 C5 122.62(10) . . ?
O1 C4 C3 123.48(10) . . ?
C5 C4 C3 113.84(9) . . ?
C4 C5 C8 113.36(9) . . ?
C4 C5 C6 108.47(9) . . ?
C8 C5 C6 111.73(9) . . ?
C4 C5 H5A 107.7 . . ?
C8 C5 H5A 107.7 . . ?
C6 C5 H5A 107.7 . . ?
N1 C6 C5 111.36(8) . . ?
N1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C5 113.47(9) . . ?
C9 C8 H8A 108.9 . . ?
C5 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C14 C9 C10 117.66(11) . . ?
C14 C9 C8 121.59(11) . . ?
C10 C9 C8 120.73(11) . . ?
C11 C10 C9 121.31(12) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C12 C11 C10 120.00(13) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C11 119.52(13) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 120.43(13) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C9 C14 C13 121.07(13) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C3 112.53(9) . . ?
C16 C15 H15A 109.1 . . ?
C3 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C3 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C21 117.71(11) . . ?
C17 C16 C15 119.76(10) . . ?
C21 C16 C15 122.48(10) . . ?
C18 C17 C16 121.04(11) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C19 C18 C17 120.39(12) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 119.31(12) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C19 C20 C21 120.29(12) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C16 121.26(12) . . ?
C20 C21 H21A 119.4 . . ?
C16 C21 H21A 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.029

#===END

data_compound-3
_database_code_depnum_ccdc_archive 'CCDC 686115'
#data_ly05

_audit_update_record             
;
2008-04-23 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H25 N O'
_chemical_formula_weight         355.46

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   P21/n

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

_cell_length_a                   15.1125(12)
_cell_length_b                   5.5285(4)
_cell_length_c                   23.3378(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.899(2)
_cell_angle_gamma                90.00
_cell_volume                     1948.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    102
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9820
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)'

_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  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        1
_diffrn_reflns_number            12085
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4385
_reflns_number_gt                2662
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_cell_refinement       
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_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.

A major part of the molecules is
disordered. The central six-membered ring and the phenyl ring bonded to the N
atom are disordered whereas the rest of the molecules fall in the same
positions. The disorder was refined in two parts with their site occupation
factors dependently refined. In the major part [occupation factor = 0.76(1)],
the phenyl ring on the N atom can be seen in the equatorial position, compared
to sitting in the axial position in the minor part [occupation factor =
0.24(1)].
;

_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^)+(0.0501P)^2^] 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         4385
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_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
O1 O 0.1631(2) 0.4135(6) 0.23269(11) 0.0422(5) Uani 0.7643(18) 1 d P A 1
N1 N 0.03158(8) 0.0903(3) 0.35766(5) 0.0301(3) Uani 0.7643(18) 1 d P A 1
C2 C -0.01142(10) 0.1448(3) 0.30145(6) 0.0395(4) Uani 0.7643(18) 1 d P A 1
H2B H -0.0354 0.3113 0.3021 0.047 Uiso 0.7643(18) 1 calc PR A 1
H2A H -0.0617 0.0324 0.2947 0.047 Uiso 0.7643(18) 1 calc PR A 1
C3 C 0.05175(13) 0.1225(4) 0.25241(7) 0.0345(4) Uani 0.7643(18) 1 d P A 1
H3A H 0.0701 -0.0510 0.2503 0.041 Uiso 0.7643(18) 1 calc PR A 1
C4 C 0.13452(16) 0.2702(4) 0.26653(10) 0.0352(5) Uani 0.7643(18) 1 d P A 1
C5 C 0.17585(11) 0.2307(4) 0.32560(6) 0.0309(4) Uani 0.7643(18) 1 d P A 1
H5A H 0.1988 0.0612 0.3279 0.037 Uiso 0.7643(18) 1 calc PR A 1
C6 C 0.10303(9) 0.2600(3) 0.37003(6) 0.0307(4) Uani 0.7643(18) 1 d P A 1
H6B H 0.1284 0.2300 0.4090 0.037 Uiso 0.7643(18) 1 calc PR A 1
H6A H 0.0798 0.4274 0.3687 0.037 Uiso 0.7643(18) 1 calc PR A 1
C7 C -0.03237(10) 0.0629(3) 0.40124(7) 0.0286(4) Uani 0.7643(18) 1 d P A 1
C8 C 0.25270(7) 0.4025(2) 0.33668(5) 0.0400(3) Uani 1 1 d . . .
H8A H 0.2960 0.3815 0.3061 0.048 Uiso 0.7643(18) 1 calc PR A 1
H8B H 0.2305 0.5708 0.3346 0.048 Uiso 0.7643(18) 1 calc PR A 1
H15C H 0.2861 0.3158 0.3072 0.048 Uiso 0.2357(18) 1 d PR A 2
H15D H 0.2549 0.5771 0.3275 0.048 Uiso 0.2357(18) 1 d PR A 2
C9 C 0.29942(7) 0.3635(2) 0.39441(5) 0.0377(3) Uani 1 1 d . A .
C10 C 0.35074(8) 0.1607(2) 0.40510(5) 0.0461(3) Uani 1 1 d . . .
H10A H 0.3562 0.0423 0.3759 0.055 Uiso 1 1 calc R A .
C11 C 0.39449(8) 0.1271(3) 0.45780(6) 0.0559(4) Uani 1 1 d . A .
H11A H 0.4299 -0.0129 0.4644 0.067 Uiso 1 1 calc R . .
C12 C 0.38636(10) 0.2980(3) 0.50057(6) 0.0612(4) Uani 1 1 d . . .
H12A H 0.4160 0.2758 0.5367 0.073 Uiso 1 1 calc R A .
C13 C 0.33560(10) 0.4986(3) 0.49062(6) 0.0633(4) Uani 1 1 d . A .
H13A H 0.3299 0.6160 0.5200 0.076 Uiso 1 1 calc R . .
C14 C 0.29244(9) 0.5318(2) 0.43807(5) 0.0517(4) Uani 1 1 d . . .
H14A H 0.2574 0.6725 0.4318 0.062 Uiso 1 1 calc R A .
C15 C 0.00804(8) 0.1886(2) 0.19439(5) 0.0435(3) Uani 1 1 d . . .
H15A H -0.0042 0.3645 0.1940 0.052 Uiso 0.7643(18) 1 calc PR A 1
H15B H 0.0505 0.1553 0.1640 0.052 Uiso 0.7643(18) 1 calc PR A 1
H8C H 0.0037 0.3555 0.1792 0.052 Uiso 0.2357(18) 1 d PR A 2
H8D H 0.0576 0.1070 0.1755 0.052 Uiso 0.2357(18) 1 d PR A 2
C16 C -0.07693(8) 0.0557(2) 0.18006(4) 0.0379(3) Uani 1 1 d . A .
C17 C -0.15743(8) 0.1409(2) 0.19825(5) 0.0457(3) Uani 1 1 d . . .
H17A H -0.1592 0.2876 0.2194 0.055 Uiso 1 1 calc R A .
C18 C -0.23503(9) 0.0169(3) 0.18633(6) 0.0558(4) Uani 1 1 d . A .
H18A H -0.2893 0.0773 0.1999 0.067 Uiso 1 1 calc R . .
C19 C -0.23451(11) -0.1919(3) 0.15513(6) 0.0609(4) Uani 1 1 d . . .
H19A H -0.2882 -0.2761 0.1467 0.073 Uiso 1 1 calc R A .
C20 C -0.15578(11) -0.2786(3) 0.13620(6) 0.0604(4) Uani 1 1 d . A .
H20A H -0.1549 -0.4239 0.1145 0.072 Uiso 1 1 calc R . .
C21 C -0.07747(9) -0.1567(2) 0.14842(5) 0.0494(3) Uani 1 1 d . . .
H21A H -0.0234 -0.2192 0.1350 0.059 Uiso 1 1 calc R A .
C22 C -0.04424(12) 0.2285(3) 0.44452(7) 0.0337(4) Uani 0.7643(18) 1 d P A 1
H22A H -0.0074 0.3674 0.4475 0.040 Uiso 0.7643(18) 1 calc PR A 1
C23 C -0.11020(12) 0.1921(3) 0.48394(7) 0.0398(4) Uani 0.7643(18) 1 d P A 1
H23A H -0.1178 0.3067 0.5137 0.048 Uiso 0.7643(18) 1 calc PR A 1
C24 C -0.16399(13) -0.0060(3) 0.48032(10) 0.0372(5) Uani 0.7643(18) 1 d P A 1
H24A H -0.2097 -0.0268 0.5069 0.045 Uiso 0.7643(18) 1 calc PR A 1
C25 C -0.15193(12) -0.1756(4) 0.43815(13) 0.0388(6) Uani 0.7643(18) 1 d P A 1
H25A H -0.1885 -0.3153 0.4360 0.047 Uiso 0.7643(18) 1 calc PR A 1
C26 C -0.08621(12) -0.1423(4) 0.39880(11) 0.0343(5) Uani 0.7643(18) 1 d P A 1
H26A H -0.0778 -0.2603 0.3699 0.041 Uiso 0.7643(18) 1 calc PR A 1
O1' O 0.1473(8) 0.459(2) 0.2363(5) 0.062(4) Uiso 0.2357(18) 1 d P A 2
N1' N 0.0587(3) -0.0520(9) 0.34638(18) 0.0393(12) Uiso 0.2357(18) 1 d P A 2
C2' C 0.1437(4) 0.0681(10) 0.3563(2) 0.0445(15) Uiso 0.2357(18) 1 d P A 2
H2D H 0.1904 -0.0339 0.3399 0.053 Uiso 0.2357(18) 1 calc PR A 2
H2C H 0.1559 0.0781 0.3981 0.053 Uiso 0.2357(18) 1 calc PR A 2
C3' C 0.1503(4) 0.3153(12) 0.3317(3) 0.0355(18) Uiso 0.2357(18) 1 d P A 2
H3B H 0.1144 0.4271 0.3553 0.043 Uiso 0.2357(18) 1 calc PR A 2
C4' C 0.1147(5) 0.3282(15) 0.2702(4) 0.033(2) Uiso 0.2357(18) 1 d P A 2
C5' C 0.0282(4) 0.1982(12) 0.2597(3) 0.0317(19) Uiso 0.2357(18) 1 d P A 2
H5B H -0.0197 0.2921 0.2782 0.038 Uiso 0.2357(18) 1 calc PR A 2
C6' C 0.0338(3) -0.0569(9) 0.28775(19) 0.0343(13) Uiso 0.2357(18) 1 d P A 2
H6D H -0.0246 -0.1368 0.2832 0.041 Uiso 0.2357(18) 1 calc PR A 2
H6C H 0.0772 -0.1556 0.2671 0.041 Uiso 0.2357(18) 1 calc PR A 2
C7' C -0.0123(3) -0.0121(9) 0.38631(19) 0.0338(18) Uiso 0.2357(18) 1 d PG A 2
C22' C -0.0819(4) -0.1765(9) 0.3834(2) 0.040(3) Uiso 0.2357(18) 1 d PG A 2
H22B H -0.0839 -0.2975 0.3545 0.048 Uiso 0.2357(18) 1 calc PR A 2
C23' C -0.1487(3) -0.1639(11) 0.4229(2) 0.039(3) Uiso 0.2357(18) 1 d PG A 2
H23B H -0.1963 -0.2763 0.4209 0.047 Uiso 0.2357(18) 1 calc PR A 2
C24' C -0.1459(3) 0.0130(11) 0.4652(2) 0.053(3) Uiso 0.2357(18) 1 d PG A 2
H24B H -0.1915 0.0216 0.4922 0.064 Uiso 0.2357(18) 1 calc PR A 2
C25' C -0.0763(4) 0.1774(9) 0.4681(2) 0.0378(18) Uiso 0.2357(18) 1 d PG A 2
H25B H -0.0743 0.2984 0.4970 0.045 Uiso 0.2357(18) 1 calc PR A 2
C26' C -0.0095(3) 0.1649(8) 0.4286(2) 0.0402(16) Uiso 0.2357(18) 1 d PG A 2
H26B H 0.0380 0.2772 0.4306 0.048 Uiso 0.2357(18) 1 calc PR A 2

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
O1 0.0456(12) 0.0480(13) 0.0334(10) 0.0125(8) 0.0098(8) -0.0113(12)
N1 0.0263(7) 0.0402(8) 0.0240(6) 0.0015(5) 0.0043(5) -0.0041(6)
C2 0.0363(9) 0.0512(10) 0.0310(8) 0.0025(7) 0.0028(7) -0.0044(8)
C3 0.0348(10) 0.0394(11) 0.0295(9) 0.0028(8) 0.0051(7) -0.0021(9)
C4 0.0361(13) 0.0364(13) 0.0338(11) 0.0007(9) 0.0111(9) 0.0028(11)
C5 0.0260(9) 0.0356(10) 0.0314(9) 0.0021(7) 0.0072(7) 0.0003(8)
C6 0.0290(8) 0.0365(9) 0.0266(8) 0.0019(6) 0.0036(6) -0.0023(7)
C7 0.0271(8) 0.0342(9) 0.0245(8) 0.0047(8) 0.0028(7) 0.0038(8)
C8 0.0371(7) 0.0442(7) 0.0392(7) -0.0004(5) 0.0100(5) -0.0086(6)
C9 0.0319(6) 0.0446(7) 0.0371(7) -0.0051(5) 0.0093(5) -0.0134(6)
C10 0.0340(7) 0.0585(9) 0.0459(7) -0.0097(6) 0.0028(6) -0.0024(6)
C11 0.0408(8) 0.0689(10) 0.0577(9) 0.0005(7) -0.0045(6) -0.0024(7)
C12 0.0573(9) 0.0837(12) 0.0421(8) 0.0016(8) -0.0066(7) -0.0222(9)
C13 0.0808(11) 0.0658(11) 0.0436(8) -0.0166(7) 0.0053(8) -0.0190(9)
C14 0.0615(9) 0.0458(8) 0.0482(8) -0.0089(6) 0.0076(7) -0.0087(7)
C15 0.0445(7) 0.0551(8) 0.0312(6) 0.0047(6) 0.0036(5) -0.0036(6)
C16 0.0429(7) 0.0446(7) 0.0260(6) 0.0053(5) -0.0008(5) -0.0003(6)
C17 0.0443(8) 0.0513(8) 0.0413(7) 0.0015(6) 0.0000(6) 0.0032(7)
C18 0.0408(8) 0.0755(11) 0.0507(8) 0.0149(8) -0.0039(6) 0.0004(7)
C19 0.0617(10) 0.0702(11) 0.0498(8) 0.0155(8) -0.0141(7) -0.0249(9)
C20 0.0886(12) 0.0471(9) 0.0449(8) -0.0001(6) -0.0082(8) -0.0123(8)
C21 0.0598(9) 0.0506(8) 0.0377(7) 0.0018(6) 0.0013(6) 0.0058(7)
C22 0.0295(8) 0.0375(9) 0.0345(9) -0.0013(7) 0.0065(8) -0.0034(8)
C23 0.0349(10) 0.0496(11) 0.0355(9) -0.0039(7) 0.0120(8) -0.0020(8)
C24 0.0317(9) 0.0494(12) 0.0309(9) 0.0065(8) 0.0072(9) 0.0001(8)
C25 0.0358(12) 0.0423(13) 0.0385(12) 0.0080(10) 0.0041(8) -0.0077(7)
C26 0.0368(11) 0.0360(10) 0.0305(10) -0.0012(9) 0.0057(8) -0.0033(7)

_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
O1 C4 1.209(3) . ?
N1 C7 1.4340(19) . ?
N1 C6 1.4524(18) . ?
N1 C2 1.4755(18) . ?
C2 C3 1.519(2) . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C3 C4 1.521(3) . ?
C3 C15 1.531(2) . ?
C3 H3A 1.0000 . ?
C4 C5 1.510(3) . ?
C5 C8 1.5157(19) . ?
C5 C6 1.545(2) . ?
C5 H5A 1.0000 . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C7 C22 1.379(2) . ?
C7 C26 1.396(2) . ?
C8 C9 1.5155(16) . ?
C8 C3' 1.621(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H15C 0.9900 . ?
C8 H15D 0.9900 . ?
C9 C10 1.3815(18) . ?
C9 C14 1.3864(16) . ?
C10 C11 1.3893(18) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.364(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.3822(19) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.5073(16) . ?
C15 C5' 1.546(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H8C 0.9900 . ?
C15 H8D 0.9899 . ?
C16 C17 1.3842(16) . ?
C16 C21 1.3870(17) . ?
C17 C18 1.3787(18) . ?
C17 H17A 0.9500 . ?
C18 C19 1.365(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.370(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.3833(19) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.365(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
O1' C4' 1.191(14) . ?
N1' C6' 1.407(6) . ?
N1' C2' 1.457(7) . ?
N1' C7' 1.462(6) . ?
C2' C3' 1.487(9) . ?
C2' H2D 0.9900 . ?
C2' H2C 0.9900 . ?
C3' C4' 1.517(11) . ?
C3' H3B 1.0000 . ?
C4' C5' 1.504(11) . ?
C5' C6' 1.556(8) . ?
C5' H5B 1.0000 . ?
C6' H6D 0.9900 . ?
C6' H6C 0.9900 . ?
C7' C22' 1.3900 . ?
C7' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C22' H22B 0.9500 . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9500 . ?
C24' C25' 1.3900 . ?
C24' H24B 0.9500 . ?
C25' C26' 1.3900 . ?
C25' H25B 0.9500 . ?
C26' H26B 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
C7 N1 C6 116.19(12) . . ?
C7 N1 C2 111.40(11) . . ?
C6 N1 C2 110.33(11) . . ?
N1 C2 C3 112.57(13) . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
H2B C2 H2A 107.8 . . ?
C2 C3 C4 109.03(15) . . ?
C2 C3 C15 112.54(15) . . ?
C4 C3 C15 113.02(15) . . ?
C2 C3 H3A 107.3 . . ?
C4 C3 H3A 107.3 . . ?
C15 C3 H3A 107.3 . . ?
O1 C4 C5 123.0(2) . . ?
O1 C4 C3 121.3(2) . . ?
C5 C4 C3 115.62(17) . . ?
C4 C5 C8 110.90(14) . . ?
C4 C5 C6 108.37(15) . . ?
C8 C5 C6 112.24(13) . . ?
C4 C5 H5A 108.4 . . ?
C8 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
N1 C6 C5 109.89(11) . . ?
N1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
N1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
H6B C6 H6A 108.2 . . ?
C22 C7 C26 118.64(16) . . ?
C22 C7 N1 123.81(15) . . ?
C26 C7 N1 117.55(18) . . ?
C9 C8 C5 113.24(10) . . ?
C9 C8 C3' 115.9(2) . . ?
C5 C8 C3' 22.7(2) . . ?
C9 C8 H8A 108.9 . . ?
C5 C8 H8A 108.9 . . ?
C3' C8 H8A 124.4 . . ?
C9 C8 H8B 108.9 . . ?
C5 C8 H8B 108.9 . . ?
C3' C8 H8B 87.4 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H15C 108.3 . . ?
C5 C8 H15C 89.1 . . ?
C3' C8 H15C 108.3 . . ?
H8A C8 H15C 22.9 . . ?
H8B C8 H15C 126.9 . . ?
C9 C8 H15D 108.3 . . ?
C5 C8 H15D 127.3 . . ?
C3' C8 H15D 108.3 . . ?
H8A C8 H15D 86.0 . . ?
H8B C8 H15D 24.0 . . ?
H15C C8 H15D 107.4 . . ?
C10 C9 C14 117.90(12) . . ?
C10 C9 C8 121.20(11) . . ?
C14 C9 C8 120.90(11) . . ?
C9 C10 C11 121.09(12) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 119.76(14) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C13 C12 C11 119.71(13) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 120.37(13) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C9 121.18(14) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C16 C15 C3 114.79(11) . . ?
C16 C15 C5' 112.0(3) . . ?
C3 C15 C5' 21.7(2) . . ?
C16 C15 H15A 108.6 . . ?
C3 C15 H15A 108.6 . . ?
C5' C15 H15A 90.4 . . ?
C16 C15 H15B 108.6 . . ?
C3 C15 H15B 108.6 . . ?
C5' C15 H15B 127.0 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H8C 109.2 . . ?
C3 C15 H8C 124.1 . . ?
C5' C15 H8C 109.2 . . ?
H15A C15 H8C 21.6 . . ?
H15B C15 H8C 87.4 . . ?
C16 C15 H8D 109.3 . . ?
C3 C15 H8D 88.6 . . ?
C5' C15 H8D 109.2 . . ?
H15A C15 H8D 126.0 . . ?
H15B C15 H8D 22.8 . . ?
H8C C15 H8D 107.9 . . ?
C17 C16 C21 117.48(12) . . ?
C17 C16 C15 121.14(11) . . ?
C21 C16 C15 121.38(11) . . ?
C18 C17 C16 121.29(13) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C19 C18 C17 120.54(14) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 119.24(13) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C19 C20 C21 120.62(14) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C20 C21 C16 120.81(13) . . ?
C20 C21 H21A 119.6 . . ?
C16 C21 H21A 119.6 . . ?
C7 C22 C23 120.08(14) . . ?
C7 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.83(17) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 119.85(18) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C7 120.7(2) . . ?
C25 C26 H26A 119.7 . . ?
C7 C26 H26A 119.7 . . ?
C6' N1' C2' 111.6(4) . . ?
C6' N1' C7' 116.4(4) . . ?
C2' N1' C7' 119.5(4) . . ?
N1' C2' C3' 115.4(5) . . ?
N1' C2' H2D 108.4 . . ?
C3' C2' H2D 108.4 . . ?
N1' C2' H2C 108.4 . . ?
C3' C2' H2C 108.4 . . ?
H2D C2' H2C 107.5 . . ?
C2' C3' C4' 112.4(6) . . ?
C2' C3' C8 108.8(5) . . ?
C4' C3' C8 111.2(5) . . ?
C2' C3' H3B 108.1 . . ?
C4' C3' H3B 108.1 . . ?
C8 C3' H3B 108.1 . . ?
O1' C4' C5' 123.9(10) . . ?
O1' C4' C3' 121.1(10) . . ?
C5' C4' C3' 114.2(7) . . ?
C4' C5' C15 108.6(6) . . ?
C4' C5' C6' 109.3(5) . . ?
C15 C5' C6' 112.9(4) . . ?
C4' C5' H5B 108.7 . . ?
C15 C5' H5B 108.7 . . ?
C6' C5' H5B 108.7 . . ?
N1' C6' C5' 113.6(4) . . ?
N1' C6' H6D 108.9 . . ?
C5' C6' H6D 108.9 . . ?
N1' C6' H6C 108.9 . . ?
C5' C6' H6C 108.9 . . ?
H6D C6' H6C 107.7 . . ?
C22' C7' C26' 120.0 . . ?
C22' C7' N1' 116.2(4) . . ?
C26' C7' N1' 123.6(4) . . ?
C7' C22' C23' 120.0 . . ?
C7' C22' H22B 120.0 . . ?
C23' C22' H22B 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C23' C24' C25' 120.0 . . ?
C23' C24' H24B 120.0 . . ?
C25' C24' H24B 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C24' C25' H25B 120.0 . . ?
C26' C25' H25B 120.0 . . ?
C25' C26' C7' 120.0 . . ?
C25' C26' H26B 120.0 . . ?
C7' C26' H26B 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
C7 N1 C2 C3 -167.87(15) . . . . ?
C6 N1 C2 C3 61.53(17) . . . . ?
N1 C2 C3 C4 -51.5(2) . . . . ?
N1 C2 C3 C15 -177.77(13) . . . . ?
C2 C3 C4 O1 -129.8(3) . . . . ?
C15 C3 C4 O1 -3.8(4) . . . . ?
C2 C3 C4 C5 48.4(3) . . . . ?
C15 C3 C4 C5 174.38(18) . . . . ?
O1 C4 C5 C8 3.1(4) . . . . ?
C3 C4 C5 C8 -175.05(18) . . . . ?
O1 C4 C5 C6 126.7(3) . . . . ?
C3 C4 C5 C6 -51.4(2) . . . . ?
C7 N1 C6 C5 168.31(13) . . . . ?
C2 N1 C6 C5 -63.68(15) . . . . ?
C4 C5 C6 N1 57.65(19) . . . . ?
C8 C5 C6 N1 -179.54(12) . . . . ?
C6 N1 C7 C22 18.8(2) . . . . ?
C2 N1 C7 C22 -108.73(16) . . . . ?
C6 N1 C7 C26 -162.20(14) . . . . ?
C2 N1 C7 C26 70.32(18) . . . . ?
C4 C5 C8 C9 -177.44(15) . . . . ?
C6 C5 C8 C9 61.19(17) . . . . ?
C4 C5 C8 C3' 80.6(7) . . . . ?
C6 C5 C8 C3' -40.7(6) . . . . ?
C5 C8 C9 C10 70.71(16) . . . . ?
C3' C8 C9 C10 95.5(3) . . . . ?
C5 C8 C9 C14 -109.77(14) . . . . ?
C3' C8 C9 C14 -85.0(3) . . . . ?
C14 C9 C10 C11 -0.43(18) . . . . ?
C8 C9 C10 C11 179.10(11) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C12 C13 C14 C9 0.1(2) . . . . ?
C10 C9 C14 C13 0.19(18) . . . . ?
C8 C9 C14 C13 -179.35(11) . . . . ?
C2 C3 C15 C16 -52.88(19) . . . . ?
C4 C3 C15 C16 -176.93(16) . . . . ?
C2 C3 C15 C5' 34.5(7) . . . . ?
C4 C3 C15 C5' -89.6(8) . . . . ?
C3 C15 C16 C17 86.38(16) . . . . ?
C5' C15 C16 C17 62.9(3) . . . . ?
C3 C15 C16 C21 -93.34(15) . . . . ?
C5' C15 C16 C21 -116.8(3) . . . . ?
C21 C16 C17 C18 1.22(17) . . . . ?
C15 C16 C17 C18 -178.51(11) . . . . ?
C16 C17 C18 C19 -1.27(19) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C19 C20 C21 C16 0.00(19) . . . . ?
C17 C16 C21 C20 -0.59(17) . . . . ?
C15 C16 C21 C20 179.14(11) . . . . ?
C26 C7 C22 C23 -1.4(2) . . . . ?
N1 C7 C22 C23 177.63(14) . . . . ?
C7 C22 C23 C24 -0.2(2) . . . . ?
C22 C23 C24 C25 1.6(2) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C25 C26 C7 -0.4(3) . . . . ?
C22 C7 C26 C25 1.7(2) . . . . ?
N1 C7 C26 C25 -177.35(16) . . . . ?
C6' N1' C2' C3' 53.8(7) . . . . ?
C7' N1' C2' C3' -86.9(6) . . . . ?
N1' C2' C3' C4' -46.5(8) . . . . ?
N1' C2' C3' C8 -170.2(4) . . . . ?
C9 C8 C3' C2' -47.2(5) . . . . ?
C5 C8 C3' C2' 41.4(5) . . . . ?
C9 C8 C3' C4' -171.5(4) . . . . ?
C5 C8 C3' C4' -83.0(8) . . . . ?
C2' C3' C4' O1' -145.5(9) . . . . ?
C8 C3' C4' O1' -23.2(11) . . . . ?
C2' C3' C4' C5' 44.4(8) . . . . ?
C8 C3' C4' C5' 166.7(5) . . . . ?
O1' C4' C5' C15 19.7(11) . . . . ?
C3' C4' C5' C15 -170.5(5) . . . . ?
O1' C4' C5' C6' 143.3(9) . . . . ?
C3' C4' C5' C6' -46.9(7) . . . . ?
C16 C15 C5' C4' 178.7(4) . . . . ?
C3 C15 C5' C4' 76.7(8) . . . . ?
C16 C15 C5' C6' 57.4(5) . . . . ?
C3 C15 C5' C6' -44.7(6) . . . . ?
C2' N1' C6' C5' -57.4(6) . . . . ?
C7' N1' C6' C5' 84.6(6) . . . . ?
C4' C5' C6' N1' 54.5(7) . . . . ?
C15 C5' C6' N1' 175.4(4) . . . . ?
C6' N1' C7' C22' 57.4(5) . . . . ?
C2' N1' C7' C22' -163.7(4) . . . . ?
C6' N1' C7' C26' -128.0(4) . . . . ?
C2' N1' C7' C26' 10.9(6) . . . . ?
C26' C7' C22' C23' 0.0 . . . . ?
N1' C7' C22' C23' 174.8(4) . . . . ?
C7' C22' C23' C24' 0.0 . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C24' C25' C26' C7' 0.0 . . . . ?
C22' C7' C26' C25' 0.0 . . . . ?
N1' C7' C26' C25' -174.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.029