# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Yoshitane Imai'
_publ_contact_author_email       Y-IMAI@APCH.KINDAI.AC.JP

_publ_section_title              
;
Formation and crystal structure of the chiral
charge-transfer complex with axially chiral 1,1'-Bi-2-naphthol
derivatives and tetracyanobenzene
;
loop_
_publ_author_name
'Yoshitane Imai'
'Takunori Harada'
'Kensaku Kamon'
'Shingo Kido'
'Reiko Kuroda'
'Yoshio Matsubara'
'Tomohiro Sato'
;
N.Tajima
;

# Attachment 'Rimai711.cif'

data_imai711_1
_database_code_depnum_ccdc_archive 'CCDC 658542'
#data_im7570b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H8 Br N4 O'
_chemical_formula_weight         400.21

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'
Br Br -0.2901 2.4595 '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

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

_cell_length_a                   26.349(4)
_cell_length_b                   7.3596(11)
_cell_length_c                   8.8067(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.072(2)
_cell_angle_gamma                90.00
_cell_volume                     1676.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3429
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      27.88

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3189
_exptl_absorpt_correction_T_max  0.7903
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7309
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.88
_reflns_number_total             3752
_reflns_number_gt                3429
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.1458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(8)
_refine_ls_number_reflns         3752
_refine_ls_number_parameters     236
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.002
_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 0.47147(9) 0.7302(3) 0.9921(3) 0.0124(5) Uani 1 1 d . . .
C2 C 0.44919(10) 0.8143(4) 1.1030(3) 0.0141(5) Uani 1 1 d . . .
C3 C 0.39535(10) 0.8100(4) 1.0957(3) 0.0162(6) Uani 1 1 d . . .
H3 H 0.3810 0.8599 1.1776 0.019 Uiso 1 1 calc R . .
C4 C 0.36367(11) 0.7340(4) 0.9706(3) 0.0155(6) Uani 1 1 d . . .
H4 H 0.3274 0.7316 0.9662 0.019 Uiso 1 1 calc R . .
C5 C 0.35163(10) 0.5951(4) 0.7105(3) 0.0152(6) Uani 1 1 d . . .
H5 H 0.3151 0.6008 0.7005 0.018 Uiso 1 1 calc R . .
C6 C 0.37282(10) 0.5263(4) 0.5945(3) 0.0161(6) Uani 1 1 d . . .
C7 C 0.42650(10) 0.5081(3) 0.6073(3) 0.0161(6) Uani 1 1 d . . .
H7 H 0.4404 0.4550 0.5258 0.019 Uiso 1 1 calc R . .
C8 C 0.45856(10) 0.5679(3) 0.7388(3) 0.0148(5) Uani 1 1 d . . .
H8 H 0.4949 0.5534 0.7485 0.018 Uiso 1 1 calc R . .
C9 C 0.43891(10) 0.6511(4) 0.8614(3) 0.0129(5) Uani 1 1 d . . .
C10 C 0.38441(10) 0.6588(4) 0.8476(3) 0.0135(6) Uani 1 1 d . . .
O2 O 0.48097(7) 0.9061(2) 1.2173(2) 0.0170(5) Uani 1 1 d . . .
H2 H 0.4655 0.9252 1.2908 0.026 Uiso 1 1 calc R . .
Br6 Br 0.329965(9) 0.44855(5) 0.40649(3) 0.02015(8) Uani 1 1 d . . .
C11 C 0.30159(11) 1.1349(4) 0.7507(3) 0.0170(6) Uani 1 1 d . . .
H11 H 0.2649 1.1317 0.7267 0.020 Uiso 1 1 calc R . .
C12 C 0.32695(10) 1.2064(4) 0.8904(3) 0.0163(6) Uani 1 1 d . . .
C13 C 0.38138(11) 1.2080(4) 0.9277(3) 0.0143(6) Uani 1 1 d . . .
C14 C 0.41007(11) 1.1417(4) 0.8234(3) 0.0165(6) Uani 1 1 d . . .
H14 H 0.4468 1.1427 0.8480 0.020 Uiso 1 1 calc R . .
C15 C 0.38426(10) 1.0736(4) 0.6823(3) 0.0159(6) Uani 1 1 d . . .
C16 C 0.33022(11) 1.0682(3) 0.6464(3) 0.0155(6) Uani 1 1 d . . .
C17 C 0.29650(11) 1.2818(4) 0.9966(3) 0.0204(6) Uani 1 1 d . . .
N18 N 0.27190(10) 1.3426(4) 1.0761(3) 0.0310(6) Uani 1 1 d . . .
C19 C 0.40766(11) 1.2757(4) 1.0763(3) 0.0168(6) Uani 1 1 d . . .
N20 N 0.42914(10) 1.3246(4) 1.1943(3) 0.0249(6) Uani 1 1 d . . .
C21 C 0.41303(10) 1.0146(4) 0.5675(3) 0.0192(6) Uani 1 1 d . . .
N22 N 0.43418(8) 0.9737(5) 0.4715(2) 0.0254(6) Uani 1 1 d . . .
C23 C 0.30432(10) 0.9956(3) 0.4989(3) 0.0183(7) Uani 1 1 d . . .
N24 N 0.28487(8) 0.9397(5) 0.3817(3) 0.0276(5) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.379(3) . ?
C1 C9 1.421(4) . ?
C1 C1 1.483(5) 2_657 ?
C2 O2 1.359(3) . ?
C2 C3 1.408(4) . ?
C3 C4 1.367(4) . ?
C4 C10 1.417(4) . ?
C5 C6 1.354(4) . ?
C5 C10 1.422(4) . ?
C6 C7 1.404(4) . ?
C6 Br6 1.904(3) . ?
C7 C8 1.369(4) . ?
C8 C9 1.423(4) . ?
C9 C10 1.419(4) . ?
C11 C16 1.386(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.409(4) . ?
C12 C17 1.454(4) . ?
C13 C14 1.385(4) . ?
C13 C19 1.447(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.398(4) . ?
C15 C21 1.442(4) . ?
C16 C23 1.449(4) . ?
C17 N18 1.134(4) . ?
C19 N20 1.142(4) . ?
C21 N22 1.139(3) . ?
C23 N24 1.138(3) . ?

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
C2 C1 C9 119.0(2) . . ?
C2 C1 C1 119.7(3) . 2_657 ?
C9 C1 C1 121.3(2) . 2_657 ?
O2 C2 C1 117.5(2) . . ?
O2 C2 C3 121.2(2) . . ?
C1 C2 C3 121.3(2) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C10 120.7(3) . . ?
C6 C5 C10 119.5(3) . . ?
C5 C6 C7 122.0(2) . . ?
C5 C6 Br6 120.5(2) . . ?
C7 C6 Br6 117.47(19) . . ?
C8 C7 C6 119.1(2) . . ?
C7 C8 C9 121.7(3) . . ?
C10 C9 C1 119.8(2) . . ?
C10 C9 C8 117.5(2) . . ?
C1 C9 C8 122.7(2) . . ?
C4 C10 C9 118.9(3) . . ?
C4 C10 C5 121.1(3) . . ?
C9 C10 C5 120.0(3) . . ?
C16 C11 C12 119.5(3) . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 C17 119.0(2) . . ?
C13 C12 C17 120.7(3) . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 C19 119.6(3) . . ?
C12 C13 C19 120.2(3) . . ?
C13 C14 C15 118.9(3) . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 C21 120.2(3) . . ?
C16 C15 C21 118.8(2) . . ?
C11 C16 C15 120.0(3) . . ?
C11 C16 C23 120.2(3) . . ?
C15 C16 C23 119.8(2) . . ?
N18 C17 C12 178.2(3) . . ?
N20 C19 C13 178.1(3) . . ?
N22 C21 C15 176.5(3) . . ?
N24 C23 C16 178.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.065

#===END

data_imai711_2
_database_code_depnum_ccdc_archive 'CCDC 658543'
#data_im7571b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H11 N4 O'
_chemical_formula_weight         335.34

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

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

_cell_length_a                   26.469(3)
_cell_length_b                   7.2740(8)
_cell_length_c                   8.7625(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.479(2)
_cell_angle_gamma                90.00
_cell_volume                     1658.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3061
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      27.87

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7325
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         27.87
_reflns_number_total             3683
_reflns_number_gt                3061
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -3(2)
_refine_ls_number_reflns         3683
_refine_ls_number_parameters     237
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.47143(8) 0.7302(3) 0.9931(2) 0.0141(5) Uani 1 1 d . . .
C2 C 0.44935(8) 0.8156(3) 1.1051(2) 0.0151(5) Uani 1 1 d . . .
C3 C 0.39559(9) 0.8107(3) 1.0997(3) 0.0185(5) Uani 1 1 d . . .
H3 H 0.3814 0.8620 1.1823 0.022 Uiso 1 1 calc R . .
C4 C 0.36411(9) 0.7328(3) 0.9767(3) 0.0183(5) Uani 1 1 d . . .
H4 H 0.3281 0.7294 0.9744 0.022 Uiso 1 1 calc R . .
C5 C 0.35214(9) 0.5912(3) 0.7149(3) 0.0176(5) Uani 1 1 d . . .
H5 H 0.3159 0.5958 0.7085 0.021 Uiso 1 1 calc R . .
C6 C 0.37153(9) 0.5219(3) 0.5924(3) 0.0196(5) Uani 1 1 d . . .
C7 C 0.42565(9) 0.5066(3) 0.6077(3) 0.0192(5) Uani 1 1 d . . .
H7 H 0.4397 0.4537 0.5256 0.023 Uiso 1 1 calc R . .
C8 C 0.45790(9) 0.5661(3) 0.7376(3) 0.0172(5) Uani 1 1 d . . .
H8 H 0.4939 0.5517 0.7448 0.021 Uiso 1 1 calc R . .
C9 C 0.43871(9) 0.6494(3) 0.8629(3) 0.0153(5) Uani 1 1 d . . .
C10 C 0.38449(8) 0.6566(3) 0.8517(3) 0.0153(5) Uani 1 1 d . . .
O2 O 0.48105(6) 0.9106(2) 1.21801(18) 0.0201(4) Uani 1 1 d . . .
H2 H 0.4657 0.9314 1.2922 0.030 Uiso 1 1 calc R . .
C6M C 0.33741(9) 0.4633(4) 0.4429(3) 0.0240(6) Uani 1 1 d . . .
H6M1 H 0.3375 0.5588 0.3641 0.036 Uiso 1 1 calc R . .
H6M2 H 0.3023 0.4449 0.4609 0.036 Uiso 1 1 calc R . .
H6M3 H 0.3504 0.3480 0.4067 0.036 Uiso 1 1 calc R . .
C11 C 0.30202(9) 1.1305(3) 0.7614(3) 0.0188(5) Uani 1 1 d . . .
H11 H 0.2656 1.1243 0.7385 0.023 Uiso 1 1 calc R . .
C12 C 0.32690(9) 1.2049(3) 0.9010(3) 0.0182(5) Uani 1 1 d . . .
C13 C 0.38090(9) 1.2109(3) 0.9370(3) 0.0169(5) Uani 1 1 d . . .
C14 C 0.40979(9) 1.1439(3) 0.8319(3) 0.0176(5) Uani 1 1 d . . .
H14 H 0.4463 1.1458 0.8563 0.021 Uiso 1 1 calc R . .
C15 C 0.38490(9) 1.0744(3) 0.6910(3) 0.0168(5) Uani 1 1 d . . .
C16 C 0.33090(9) 1.0654(3) 0.6560(3) 0.0179(5) Uani 1 1 d . . .
C17 C 0.29680(9) 1.2782(4) 1.0083(3) 0.0243(6) Uani 1 1 d . . .
N18 N 0.27277(8) 1.3391(4) 1.0917(3) 0.0367(6) Uani 1 1 d . . .
C19 C 0.40610(9) 1.2801(3) 1.0860(3) 0.0186(5) Uani 1 1 d . . .
N20 N 0.42597(8) 1.3308(3) 1.2042(2) 0.0276(5) Uani 1 1 d . . .
C21 C 0.41333(9) 1.0170(4) 0.5749(3) 0.0206(5) Uani 1 1 d . . .
N22 N 0.43444(8) 0.9774(3) 0.4770(2) 0.0278(5) Uani 1 1 d . . .
C23 C 0.30611(9) 0.9885(3) 0.5093(3) 0.0221(5) Uani 1 1 d . . .
N24 N 0.28672(9) 0.9294(4) 0.3935(3) 0.0318(5) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(3) . ?
C1 C9 1.427(3) . ?
C1 C1 1.495(4) 2_657 ?
C2 O2 1.363(3) . ?
C2 C3 1.416(3) . ?
C3 C4 1.360(3) . ?
C4 C10 1.418(3) . ?
C5 C6 1.368(3) . ?
C5 C10 1.422(3) . ?
C6 C7 1.419(3) . ?
C6 C6M 1.511(3) . ?
C7 C8 1.363(3) . ?
C8 C9 1.426(3) . ?
C9 C10 1.422(3) . ?
C11 C16 1.385(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.407(3) . ?
C12 C17 1.441(3) . ?
C13 C14 1.388(3) . ?
C13 C19 1.444(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.408(3) . ?
C15 C21 1.433(3) . ?
C16 C23 1.445(3) . ?
C17 N18 1.141(3) . ?
C19 N20 1.134(3) . ?
C21 N22 1.142(3) . ?
C23 N24 1.135(3) . ?

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
C2 C1 C9 118.71(19) . . ?
C2 C1 C1 119.7(2) . 2_657 ?
C9 C1 C1 121.5(2) . 2_657 ?
O2 C2 C1 117.43(19) . . ?
O2 C2 C3 121.29(19) . . ?
C1 C2 C3 121.2(2) . . ?
C4 C3 C2 120.3(2) . . ?
C3 C4 C10 120.7(2) . . ?
C6 C5 C10 122.0(2) . . ?
C5 C6 C7 118.1(2) . . ?
C5 C6 C6M 122.3(2) . . ?
C7 C6 C6M 119.6(2) . . ?
C8 C7 C6 121.5(2) . . ?
C7 C8 C9 121.4(2) . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 C1 119.9(2) . . ?
C8 C9 C1 122.7(2) . . ?
C4 C10 C9 118.8(2) . . ?
C4 C10 C5 121.7(2) . . ?
C9 C10 C5 119.4(2) . . ?
C16 C11 C12 119.3(2) . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 C17 119.3(2) . . ?
C13 C12 C17 120.1(2) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 C19 120.2(2) . . ?
C12 C13 C19 119.8(2) . . ?
C15 C14 C13 119.3(2) . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 C21 120.9(2) . . ?
C16 C15 C21 118.4(2) . . ?
C11 C16 C15 120.0(2) . . ?
C11 C16 C23 120.6(2) . . ?
C15 C16 C23 119.4(2) . . ?
N18 C17 C12 178.8(3) . . ?
N20 C19 C13 178.5(3) . . ?
N22 C21 C15 176.4(3) . . ?
N24 C23 C16 179.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.060

#===END


