Supplementary Material (ESI) for Organic & Biomolecular Chemistry
This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

_publ_contact_author_name        'Prof P J Steel'
_publ_contact_author_address     
;
Department of Chemistry
University of Canterbury
Christchurch 1
;

_publ_contact_author_email       P.STEEL@CHEM.CANTERBURY.AC.NZ

_publ_section_title              
;
Solid State Conformations of Symmetrical Aromatic
Biheterocycles: an X-Ray Crystallographic Investigation
;
loop_
_publ_author_name
'P. J. Steel'
'Christopher M. Fitchett'
'Chris Richardson'

data_3cfla
_database_code_depnum_ccdc_archive 'CCDC 253922'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
3,3'-Biquinoline
;
_chemical_name_common            3,3'-Biquinoline
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 N2'
_chemical_formula_sum            'C18 H12 N2'
_chemical_formula_weight         256.30

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)/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                   8.964(6)
_cell_length_b                   6.265(4)
_cell_length_c                   11.241(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.109(18)
_cell_angle_gamma                90.00
_cell_volume                     603.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             268
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Blessing Acta Cryst. 1995(A51) 33-38'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      163(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            6814
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.05
_reflns_number_total             1070
_reflns_number_gt                532
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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.
;

_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^)+(0.0529P)^2^+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1070
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_restrained_S_all      0.843
_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 1.0826(2) 0.3186(3) 0.71406(18) 0.0307(6) Uani 1 1 d . . .
C2 C 1.0934(3) 0.1518(4) 0.6477(2) 0.0292(6) Uani 1 1 d . . .
H2A H 1.1809 0.0609 0.6792 0.035 Uiso 1 1 calc R . .
C3 C 0.9862(3) 0.0957(3) 0.5334(2) 0.0231(6) Uani 1 1 d . . .
C4 C 0.8610(3) 0.2247(3) 0.4907(2) 0.0264(6) Uani 1 1 d . . .
H4A H 0.7844 0.1923 0.4144 0.032 Uiso 1 1 calc R . .
C4A C 0.8439(3) 0.4047(3) 0.5580(2) 0.0244(6) Uani 1 1 d . . .
C5 C 0.7164(3) 0.5428(4) 0.5182(2) 0.0324(7) Uani 1 1 d . . .
H5A H 0.6367 0.5141 0.4429 0.039 Uiso 1 1 calc R . .
C6 C 0.7059(3) 0.7176(4) 0.5864(2) 0.0346(7) Uani 1 1 d . . .
H6A H 0.6183 0.8098 0.5593 0.042 Uiso 1 1 calc R . .
C7 C 0.8223(3) 0.7624(4) 0.6954(2) 0.0320(7) Uani 1 1 d . . .
H7A H 0.8149 0.8868 0.7417 0.038 Uiso 1 1 calc R . .
C8 C 0.9459(3) 0.6313(3) 0.7365(2) 0.0313(7) Uani 1 1 d . . .
H8A H 1.0249 0.6631 0.8116 0.038 Uiso 1 1 calc R . .
C8A C 0.9577(3) 0.4482(3) 0.6685(2) 0.0242(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0306(13) 0.0264(12) 0.0324(14) -0.0043(11) 0.0053(11) 0.0022(10)
C2 0.0293(15) 0.0247(14) 0.0306(16) -0.0055(12) 0.0045(12) 0.0026(12)
C3 0.0234(13) 0.0199(13) 0.0249(15) 0.0025(10) 0.0056(12) -0.0022(11)
C4 0.0309(15) 0.0190(13) 0.0269(15) -0.0019(11) 0.0049(12) -0.0019(12)
C4A 0.0289(15) 0.0198(13) 0.0244(15) 0.0039(11) 0.0079(13) 0.0018(11)
C5 0.0367(16) 0.0267(15) 0.0314(15) 0.0000(12) 0.0062(13) 0.0037(12)
C6 0.0392(18) 0.0249(14) 0.0409(18) 0.0017(13) 0.0136(15) 0.0076(12)
C7 0.0418(17) 0.0184(13) 0.0412(18) -0.0020(12) 0.0206(15) 0.0000(12)
C8 0.0330(16) 0.0269(14) 0.0349(17) -0.0039(12) 0.0116(13) -0.0052(12)
C8A 0.0280(14) 0.0185(13) 0.0275(15) -0.0011(12) 0.0101(12) -0.0023(12)

_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 C2 1.304(3) . ?
N1 C8A 1.356(3) . ?
C2 C3 1.404(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.351(3) . ?
C3 C3 1.473(4) 3_756 ?
C4 C4A 1.391(3) . ?
C4 H4A 0.9500 . ?
C4A C8A 1.383(3) . ?
C4A C5 1.397(3) . ?
C5 C6 1.356(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.347(3) . ?
C7 H7A 0.9500 . ?
C8 C8A 1.400(3) . ?
C8 H8A 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
C2 N1 C8A 117.1(2) . . ?
N1 C2 C3 125.3(2) . . ?
N1 C2 H2A 117.3 . . ?
C3 C2 H2A 117.3 . . ?
C4 C3 C2 116.6(2) . . ?
C4 C3 C3 123.5(3) . 3_756 ?
C2 C3 C3 119.9(3) . 3_756 ?
C3 C4 C4A 120.3(2) . . ?
C3 C4 H4A 119.8 . . ?
C4A C4 H4A 119.8 . . ?
C8A C4A C4 118.5(2) . . ?
C8A C4A C5 118.9(2) . . ?
C4 C4A C5 122.6(2) . . ?
C6 C5 C4A 120.3(2) . . ?
C6 C5 H5A 119.8 . . ?
C4A C5 H5A 119.8 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C8A 119.9(2) . . ?
C7 C8 H8A 120.0 . . ?
C8A C8 H8A 120.0 . . ?
N1 C8A C4A 122.0(2) . . ?
N1 C8A C8 118.1(2) . . ?
C4A C8A C8 119.9(2) . . ?

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
C8A N1 C2 C3 -0.2(3) . . . . ?
N1 C2 C3 C4 -1.0(3) . . . . ?
N1 C2 C3 C3 179.0(3) . . . 3_756 ?
C2 C3 C4 C4A 0.9(3) . . . . ?
C3 C3 C4 C4A -179.1(2) 3_756 . . . ?
C3 C4 C4A C8A 0.3(3) . . . . ?
C3 C4 C4A C5 -179.8(2) . . . . ?
C8A C4A C5 C6 0.7(3) . . . . ?
C4 C4A C5 C6 -179.2(2) . . . . ?
C4A C5 C6 C7 0.8(4) . . . . ?
C5 C6 C7 C8 -1.3(4) . . . . ?
C6 C7 C8 C8A 0.2(3) . . . . ?
C2 N1 C8A C4A 1.5(3) . . . . ?
C2 N1 C8A C8 -178.3(2) . . . . ?
C4 C4A C8A N1 -1.6(3) . . . . ?
C5 C4A C8A N1 178.5(2) . . . . ?
C4 C4A C8A C8 178.2(2) . . . . ?
C5 C4A C8A C8 -1.7(3) . . . . ?
C7 C8 C8A N1 -179.0(2) . . . . ?
C7 C8 C8A C4A 1.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.053

data_3cfb
_database_code_depnum_ccdc_archive 'CCDC 253923'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2,2'-biquinazoline
;
_chemical_name_common            7
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H10 N4'
_chemical_formula_sum            'C16 H10 N4'
_chemical_formula_weight         258.28

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)/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                   8.557(4)
_cell_length_b                   6.330(3)
_cell_length_c                   11.841(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.689(6)
_cell_angle_gamma                90.00
_cell_volume                     614.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             268
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Blessing Acta Cryst. 1995(A51) 33-38'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      170(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            7439
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         26.46
_reflns_number_total             1253
_reflns_number_gt                891
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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.
;

_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^)+(0.0504P)^2^+0.5109P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1253
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
N1 N 0.3653(2) 0.2185(3) 0.49656(14) 0.0267(4) Uani 1 1 d . . .
C2 C 0.4923(2) 0.0938(3) 0.53720(17) 0.0250(5) Uani 1 1 d . . .
N3 N 0.6148(2) 0.1149(3) 0.64163(15) 0.0290(4) Uani 1 1 d . . .
C4 C 0.6046(2) 0.2788(3) 0.70696(18) 0.0289(5) Uani 1 1 d . . .
H4 H 0.6866 0.2979 0.7798 0.035 Uiso 1 1 calc R . .
C4A C 0.4764(2) 0.4289(3) 0.67351(18) 0.0256(5) Uani 1 1 d . . .
C5 C 0.4649(3) 0.6104(3) 0.74050(19) 0.0318(5) Uani 1 1 d . . .
H5 H 0.5458 0.6371 0.8130 0.038 Uiso 1 1 calc R . .
C6 C 0.3376(3) 0.7472(3) 0.7008(2) 0.0352(6) Uani 1 1 d . . .
H6 H 0.3300 0.8693 0.7456 0.042 Uiso 1 1 calc R . .
C7 C 0.2163(3) 0.7070(4) 0.5927(2) 0.0358(6) Uani 1 1 d . . .
H7 H 0.1278 0.8027 0.5664 0.043 Uiso 1 1 calc R . .
C8 C 0.2242(3) 0.5338(3) 0.52586(19) 0.0319(5) Uani 1 1 d . . .
H8 H 0.1420 0.5096 0.4538 0.038 Uiso 1 1 calc R . .
C8A C 0.3558(2) 0.3905(3) 0.56464(17) 0.0261(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0275(9) 0.0261(9) 0.0260(9) 0.0000(7) 0.0069(7) 0.0009(7)
C2 0.0267(10) 0.0211(10) 0.0273(10) 0.0014(8) 0.0080(9) -0.0024(8)
N3 0.0279(9) 0.0257(9) 0.0296(9) -0.0036(7) 0.0023(7) -0.0004(7)
C4 0.0272(11) 0.0295(12) 0.0266(11) -0.0039(9) 0.0021(8) -0.0041(9)
C4A 0.0270(10) 0.0231(10) 0.0291(10) -0.0003(9) 0.0120(8) -0.0041(8)
C5 0.0345(11) 0.0292(11) 0.0347(12) -0.0062(9) 0.0148(10) -0.0074(9)
C6 0.0423(13) 0.0256(11) 0.0446(14) -0.0069(10) 0.0233(11) -0.0037(10)
C7 0.0383(13) 0.0276(11) 0.0449(13) 0.0032(10) 0.0174(11) 0.0084(9)
C8 0.0326(11) 0.0312(12) 0.0308(11) 0.0011(10) 0.0071(9) 0.0051(9)
C8A 0.0296(11) 0.0231(10) 0.0280(11) 0.0019(9) 0.0120(9) -0.0024(8)

_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 C2 1.318(3) . ?
N1 C8A 1.371(3) . ?
C2 N3 1.379(2) . ?
C2 C2 1.507(4) 3_656 ?
N3 C4 1.312(3) . ?
C4 C4A 1.419(3) . ?
C4A C5 1.416(3) . ?
C4A C8A 1.422(3) . ?
C5 C6 1.365(3) . ?
C6 C7 1.420(3) . ?
C7 C8 1.366(3) . ?
C8 C8A 1.416(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 N1 C8A 116.29(17) . . ?
N1 C2 N3 127.17(18) . . ?
N1 C2 C2 117.4(2) . 3_656 ?
N3 C2 C2 115.4(2) . 3_656 ?
C4 N3 C2 116.35(17) . . ?
N3 C4 C4A 122.79(18) . . ?
C5 C4A C4 124.01(19) . . ?
C5 C4A C8A 119.88(19) . . ?
C4 C4A C8A 116.10(18) . . ?
C6 C5 C4A 119.9(2) . . ?
C5 C6 C7 120.1(2) . . ?
C8 C7 C6 121.4(2) . . ?
C7 C8 C8A 119.6(2) . . ?
N1 C8A C8 119.59(18) . . ?
N1 C8A C4A 121.29(18) . . ?
C8 C8A C4A 119.12(19) . . ?

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
C8A N1 C2 N3 1.4(3) . . . . ?
C8A N1 C2 C2 -178.7(2) . . . 3_656 ?
N1 C2 N3 C4 -0.9(3) . . . . ?
C2 C2 N3 C4 179.1(2) 3_656 . . . ?
C2 N3 C4 C4A -0.4(3) . . . . ?
N3 C4 C4A C5 -178.1(2) . . . . ?
N3 C4 C4A C8A 1.0(3) . . . . ?
C4 C4A C5 C6 179.5(2) . . . . ?
C8A C4A C5 C6 0.5(3) . . . . ?
C4A C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C8A 0.0(3) . . . . ?
C2 N1 C8A C8 178.97(18) . . . . ?
C2 N1 C8A C4A -0.7(3) . . . . ?
C7 C8 C8A N1 -178.90(19) . . . . ?
C7 C8 C8A C4A 0.7(3) . . . . ?
C5 C4A C8A N1 178.64(18) . . . . ?
C4 C4A C8A N1 -0.4(3) . . . . ?
C5 C4A C8A C8 -1.0(3) . . . . ?
C4 C4A C8A C8 179.94(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.46
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.046

data_3cfh
_database_code_depnum_ccdc_archive 'CCDC 253924'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2,2'-biquinoxaline
;
_chemical_name_common            8
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H10 N4'
_chemical_formula_sum            'C16 H10 N4'
_chemical_formula_weight         258.28

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)/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                   5.779(3)
_cell_length_b                   5.350(3)
_cell_length_c                   18.906(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.466(7)
_cell_angle_gamma                90.00
_cell_volume                     584.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             268
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8245
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Blessing Acta Cryst. 1995(A51) 33-38'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      163(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            6979
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         26.36
_reflns_number_total             1190
_reflns_number_gt                954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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.
;

_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^)+(0.0767P)^2^+0.0090P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1190
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.84058(15) 0.25480(15) 0.53601(4) 0.0254(3) Uani 1 1 d . . .
C2 C 1.00933(17) 0.09151(18) 0.52921(5) 0.0254(3) Uani 1 1 d . . .
C3 C 1.20459(18) 0.0887(2) 0.57644(6) 0.0306(3) Uani 1 1 d . . .
H3 H 1.3239 -0.0292 0.5683 0.037 Uiso 1 1 calc R . .
N4 N 1.22886(15) 0.24032(16) 0.63070(5) 0.0305(3) Uani 1 1 d . . .
C4A C 1.05441(17) 0.40968(18) 0.63930(5) 0.0252(3) Uani 1 1 d . . .
C5 C 1.06737(17) 0.57931(19) 0.69635(5) 0.0283(3) Uani 1 1 d . . .
H5 H 1.1952 0.5732 0.7289 0.034 Uiso 1 1 calc R . .
C6 C 0.89688(19) 0.75202(19) 0.70486(5) 0.0295(3) Uani 1 1 d . . .
H6 H 0.9061 0.8651 0.7436 0.035 Uiso 1 1 calc R . .
C7 C 0.70691(17) 0.7641(2) 0.65664(6) 0.0296(3) Uani 1 1 d . . .
H7 H 0.5903 0.8869 0.6628 0.036 Uiso 1 1 calc R . .
C8 C 0.68906(17) 0.60098(19) 0.60122(5) 0.0281(3) Uani 1 1 d . . .
H8 H 0.5601 0.6103 0.5692 0.034 Uiso 1 1 calc R . .
C8A C 0.86142(17) 0.41882(18) 0.59145(5) 0.0243(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0269(5) 0.0264(5) 0.0230(5) 0.0017(3) -0.0001(4) 0.0015(3)
C2 0.0273(5) 0.0264(6) 0.0224(6) 0.0035(4) 0.0016(4) 0.0002(4)
C3 0.0308(6) 0.0323(6) 0.0284(6) -0.0025(5) -0.0034(4) 0.0063(4)
N4 0.0300(5) 0.0327(5) 0.0286(5) -0.0016(4) -0.0041(4) 0.0040(4)
C4A 0.0251(5) 0.0267(6) 0.0237(5) 0.0027(4) 0.0011(4) -0.0010(4)
C5 0.0287(6) 0.0318(6) 0.0244(5) 0.0003(4) -0.0026(4) -0.0028(4)
C6 0.0328(6) 0.0293(6) 0.0264(6) -0.0040(4) 0.0019(4) -0.0029(4)
C7 0.0288(6) 0.0304(6) 0.0298(6) -0.0004(4) 0.0023(4) 0.0029(4)
C8 0.0268(5) 0.0311(6) 0.0264(5) 0.0013(4) -0.0014(4) 0.0027(4)
C8A 0.0266(5) 0.0248(6) 0.0214(5) 0.0028(4) 0.0011(4) -0.0026(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
N1 C2 1.3179(14) . ?
N1 C8A 1.3699(14) . ?
C2 C3 1.4211(15) . ?
C2 C2 1.478(2) 3_756 ?
C3 N4 1.3125(14) . ?
N4 C4A 1.3682(14) . ?
C4A C5 1.4100(15) . ?
C4A C8A 1.4188(15) . ?
C5 C6 1.3632(15) . ?
C6 C7 1.4105(15) . ?
C7 C8 1.3656(15) . ?
C8 C8A 1.4090(15) . ?

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 N1 C8A 116.64(10) . . ?
N1 C2 C3 121.56(10) . . ?
N1 C2 C2 118.17(12) . 3_756 ?
C3 C2 C2 120.28(11) . 3_756 ?
N4 C3 C2 123.49(10) . . ?
C3 N4 C4A 115.96(9) . . ?
N4 C4A C5 119.49(10) . . ?
N4 C4A C8A 121.10(10) . . ?
C5 C4A C8A 119.41(9) . . ?
C6 C5 C4A 120.14(10) . . ?
C5 C6 C7 120.52(10) . . ?
C8 C7 C6 120.58(10) . . ?
C7 C8 C8A 120.19(10) . . ?
N1 C8A C8 119.65(10) . . ?
N1 C8A C4A 121.20(9) . . ?
C8 C8A C4A 119.15(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
C8A N1 C2 C3 -0.94(15) . . . . ?
C8A N1 C2 C2 178.88(10) . . . 3_756 ?
N1 C2 C3 N4 2.05(17) . . . . ?
C2 C2 C3 N4 -177.77(10) 3_756 . . . ?
C2 C3 N4 C4A -1.21(16) . . . . ?
C3 N4 C4A C5 180.00(9) . . . . ?
C3 N4 C4A C8A -0.49(15) . . . . ?
N4 C4A C5 C6 178.83(9) . . . . ?
C8A C4A C5 C6 -0.69(15) . . . . ?
C4A C5 C6 C7 -0.40(15) . . . . ?
C5 C6 C7 C8 0.89(15) . . . . ?
C6 C7 C8 C8A -0.26(15) . . . . ?
C2 N1 C8A C8 179.01(8) . . . . ?
C2 N1 C8A C4A -0.72(14) . . . . ?
C7 C8 C8A N1 179.44(9) . . . . ?
C7 C8 C8A C4A -0.82(15) . . . . ?
N4 C4A C8A N1 1.52(15) . . . . ?
C5 C4A C8A N1 -178.97(8) . . . . ?
N4 C4A C8A C8 -178.22(9) . . . . ?
C5 C4A C8A C8 1.29(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.045

data_3pjs2
_database_code_depnum_ccdc_archive 'CCDC 253925'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
4,4'-Biquinazoline
;
_chemical_name_common            4,4'-Biquinazoline
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H10 N4'
_chemical_formula_sum            'C16 H10 N4'
_chemical_formula_weight         258.28

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   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                   22.523(17)
_cell_length_b                   3.912(3)
_cell_length_c                   6.979(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.140(10)
_cell_angle_gamma                90.00
_cell_volume                     590.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             268
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Blessing Acta Cryst. 1995(A51) 33-38'

_exptl_special_details           
;
4,4'-Biquinazoline
;

_diffrn_ambient_temperature      163(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            3477
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.20
_reflns_number_total             619
_reflns_number_gt                466
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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.
;

_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^)+(0.0683P)^2^+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.031(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(6)
_refine_ls_number_reflns         619
_refine_ls_number_parameters     92
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.964
_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
N1 N 0.37021(12) 0.3323(8) 0.6872(4) 0.0297(9) Uani 1 1 d . . .
C2 C 0.42687(15) 0.4280(10) 0.7823(5) 0.0298(9) Uani 1 1 d . . .
H2 H 0.4325 0.5199 0.9122 0.036 Uiso 1 1 calc R . .
N3 N 0.47831(11) 0.4107(7) 0.7165(4) 0.0266(8) Uani 1 1 d . . .
C4 C 0.47160(14) 0.2821(8) 0.5366(5) 0.0209(8) Uani 1 1 d . . .
C4A C 0.41301(14) 0.1584(8) 0.4165(5) 0.0206(8) Uani 1 1 d . . .
C5 C 0.40235(15) 0.0013(8) 0.2265(5) 0.0257(9) Uani 1 1 d . . .
H5 H 0.4357 -0.0276 0.1694 0.031 Uiso 1 1 calc R . .
C6 C 0.34436(14) -0.1092(9) 0.1245(5) 0.0276(9) Uani 1 1 d . . .
H6 H 0.3375 -0.2103 -0.0036 0.033 Uiso 1 1 calc R . .
C7 C 0.29450(15) -0.0719(9) 0.2108(5) 0.0297(9) Uani 1 1 d . . .
H7 H 0.2545 -0.1508 0.1402 0.036 Uiso 1 1 calc R . .
C8 C 0.30331(15) 0.0752(10) 0.3933(5) 0.0289(9) Uani 1 1 d . . .
H8 H 0.2694 0.0997 0.4485 0.035 Uiso 1 1 calc R . .
C8A C 0.36243(14) 0.1915(9) 0.5011(5) 0.0236(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0360(17) 0.0187(19) 0.0366(18) -0.0004(15) 0.0137(14) 0.0006(15)
C2 0.039(2) 0.017(2) 0.035(2) 0.0000(17) 0.0137(16) 0.0024(18)
N3 0.0324(16) 0.0165(18) 0.0320(16) -0.0004(15) 0.0106(13) 0.0004(15)
C4 0.0277(18) 0.0064(18) 0.0271(19) 0.0036(15) 0.0052(14) 0.0026(16)
C4A 0.0253(17) 0.0083(19) 0.0268(18) 0.0041(16) 0.0048(15) 0.0014(15)
C5 0.0320(19) 0.013(2) 0.0328(19) 0.0017(16) 0.0109(15) 0.0019(15)
C6 0.0310(18) 0.015(2) 0.034(2) 0.0005(17) 0.0030(15) 0.0024(17)
C7 0.0304(18) 0.0113(19) 0.044(2) 0.0043(18) 0.0037(16) -0.0006(17)
C8 0.033(2) 0.015(2) 0.041(2) 0.0016(17) 0.0136(17) 0.0034(16)
C8A 0.0301(19) 0.0112(19) 0.0306(19) 0.0053(17) 0.0101(16) 0.0024(16)

_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 C2 1.318(4) . ?
N1 C8A 1.377(4) . ?
C2 N3 1.362(4) . ?
C2 H2 0.9500 . ?
N3 C4 1.322(4) . ?
C4 C4A 1.436(4) . ?
C4 C4 1.503(6) 2_656 ?
C4A C5 1.420(4) . ?
C4A C8A 1.427(4) . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.422(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(5) . ?
C7 H7 0.9500 . ?
C8 C8A 1.410(4) . ?
C8 H8 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
C2 N1 C8A 116.1(3) . . ?
N1 C2 N3 127.7(3) . . ?
N1 C2 H2 116.2 . . ?
N3 C2 H2 116.2 . . ?
C4 N3 C2 117.2(3) . . ?
N3 C4 C4A 121.7(3) . . ?
N3 C4 C4 116.1(3) . 2_656 ?
C4A C4 C4 122.2(3) . 2_656 ?
C5 C4A C8A 118.6(3) . . ?
C5 C4A C4 125.4(3) . . ?
C8A C4A C4 116.0(3) . . ?
C6 C5 C4A 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4A C5 H5 119.7 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C8A 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C8A C8 H8 119.8 . . ?
N1 C8A C8 119.1(3) . . ?
N1 C8A C4A 121.3(3) . . ?
C8 C8A C4A 119.6(3) . . ?

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
C8A N1 C2 N3 1.5(6) . . . . ?
N1 C2 N3 C4 -0.3(6) . . . . ?
C2 N3 C4 C4A -1.3(5) . . . . ?
C2 N3 C4 C4 177.1(2) . . . 2_656 ?
N3 C4 C4A C5 -176.7(3) . . . . ?
C4 C4 C4A C5 5.0(4) 2_656 . . . ?
N3 C4 C4A C8A 1.6(4) . . . . ?
C4 C4 C4A C8A -176.68(19) 2_656 . . . ?
C8A C4A C5 C6 1.5(5) . . . . ?
C4 C4A C5 C6 179.7(3) . . . . ?
C4A C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C7 C8 C8A -0.5(5) . . . . ?
C2 N1 C8A C8 178.3(3) . . . . ?
C2 N1 C8A C4A -1.1(4) . . . . ?
C7 C8 C8A N1 -178.6(3) . . . . ?
C7 C8 C8A C4A 0.9(5) . . . . ?
C5 C4A C8A N1 178.1(4) . . . . ?
C4 C4A C8A N1 -0.3(4) . . . . ?
C5 C4A C8A C8 -1.3(4) . . . . ?
C4 C4A C8A C8 -179.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.064


data_3cr4
_database_code_depnum_ccdc_archive 'CCDC 253926'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2,2'-Bibenzoxazole
;
_chemical_name_common            2,2'-Bibenzoxazole
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H8 N2 O2'
_chemical_formula_sum            'C14 H8 N2 O2'
_chemical_formula_weight         236.22

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   P2(1)/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                   4.6270(10)
_cell_length_b                   16.480(2)
_cell_length_c                   7.0040(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.340(10)
_cell_angle_gamma                90.00
_cell_volume                     532.54(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    26
_cell_measurement_theta_min      5
_cell_measurement_theta_max      13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             244
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   xscans

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      163(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  'Seimens P4s"'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        5
_diffrn_reflns_number            1733
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1044
_reflns_number_gt                741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       xscans
_computing_cell_refinement       xscans
_computing_data_reduction        xscans
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    xp
_computing_publication_material  xcif

_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^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1044
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_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
O1 O 0.0973(3) 0.97964(8) 0.7604(2) 0.0307(4) Uani 1 1 d . . .
C2 C 0.0980(4) 0.97369(11) 0.9530(3) 0.0286(5) Uani 1 1 d . . .
N3 N 0.2740(3) 0.92070(9) 1.0361(3) 0.0283(4) Uani 1 1 d . . .
C3A C 0.4071(4) 0.88640(11) 0.8830(3) 0.0266(5) Uani 1 1 d . . .
C4 C 0.6177(4) 0.82559(12) 0.8804(3) 0.0324(5) Uani 1 1 d . . .
H4 H 0.6958 0.8000 0.9944 0.039 Uiso 1 1 calc R . .
C5 C 0.7055(4) 0.80495(12) 0.7032(3) 0.0348(6) Uani 1 1 d . . .
H5 H 0.8462 0.7634 0.6951 0.042 Uiso 1 1 calc R . .
C6 C 0.5956(4) 0.84276(12) 0.5356(3) 0.0343(5) Uani 1 1 d . . .
H6 H 0.6662 0.8270 0.4172 0.041 Uiso 1 1 calc R . .
C7A C 0.3004(4) 0.92227(11) 0.7144(3) 0.0270(5) Uani 1 1 d . . .
C7 C 0.3854(4) 0.90304(12) 0.5363(3) 0.0309(5) Uani 1 1 d . . .
H7 H 0.3070 0.9289 0.4227 0.037 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
O1 0.0251(7) 0.0268(7) 0.0403(10) 0.0003(6) 0.0032(6) 0.0053(6)
C2 0.0224(9) 0.0245(9) 0.0393(13) -0.0008(9) 0.0059(8) -0.0019(8)
N3 0.0225(8) 0.0257(8) 0.0370(11) 0.0013(7) 0.0028(7) 0.0013(7)
C3A 0.0215(9) 0.0218(9) 0.0371(13) 0.0003(8) 0.0062(9) -0.0024(8)
C4 0.0279(10) 0.0257(10) 0.0439(14) 0.0053(9) 0.0035(10) 0.0027(9)
C5 0.0266(11) 0.0269(10) 0.0518(15) -0.0024(10) 0.0081(10) 0.0022(9)
C6 0.0321(11) 0.0305(10) 0.0414(14) -0.0074(9) 0.0102(10) -0.0041(9)
C7A 0.0193(9) 0.0216(9) 0.0404(13) -0.0007(9) 0.0033(8) -0.0005(8)
C7 0.0286(10) 0.0305(10) 0.0337(13) -0.0014(9) 0.0023(9) -0.0021(9)

_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 C2 1.352(3) . ?
O1 C7A 1.388(2) . ?
C2 N3 1.301(2) . ?
C2 C2 1.449(4) 3_577 ?
N3 C3A 1.396(3) . ?
C3A C7A 1.378(3) . ?
C3A C4 1.399(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.391(3) . ?
C7A C7 1.373(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 O1 C7A 103.40(15) . . ?
N3 C2 O1 116.70(18) . . ?
N3 C2 C2 126.2(3) . 3_577 ?
O1 C2 C2 117.1(2) . 3_577 ?
C2 N3 C3A 103.03(18) . . ?
C7A C3A N3 109.54(16) . . ?
C7A C3A C4 120.06(18) . . ?
N3 C3A C4 130.41(19) . . ?
C5 C4 C3A 116.2(2) . . ?
C4 C5 C6 122.43(19) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C7A C3A 124.80(18) . . ?
C7 C7A O1 127.87(19) . . ?
C3A C7A O1 107.33(17) . . ?
C7A C7 C6 114.6(2) . . ?

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
C7A O1 C2 N3 0.2(2) . . . . ?
C7A O1 C2 C2 -179.3(2) . . . 3_577 ?
O1 C2 N3 C3A -0.3(2) . . . . ?
C2 C2 N3 C3A 179.2(2) 3_577 . . . ?
C2 N3 C3A C7A 0.3(2) . . . . ?
C2 N3 C3A C4 -179.93(19) . . . . ?
C7A C3A C4 C5 -0.3(3) . . . . ?
N3 C3A C4 C5 179.96(19) . . . . ?
C3A C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
N3 C3A C7A C7 179.76(18) . . . . ?
C4 C3A C7A C7 0.0(3) . . . . ?
N3 C3A C7A O1 -0.2(2) . . . . ?
C4 C3A C7A O1 -179.98(16) . . . . ?
C2 O1 C7A C7 -179.9(2) . . . . ?
C2 O1 C7A C3A 0.00(18) . . . . ?
C3A C7A C7 C6 -0.2(3) . . . . ?
O1 C7A C7 C6 179.73(17) . . . . ?
C5 C6 C7 C7A 0.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.051

data_3cr8
_database_code_depnum_ccdc_archive 'CCDC 253927'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2,2'-Bibenzothiazole
;
_chemical_name_common            2,2'-Bibenzothiazole
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H8 N2 S2'
_chemical_formula_sum            'C14 H8 N2 S2'
_chemical_formula_weight         268.34

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'
S S 0.1246 0.1234 '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                   8.9930(10)
_cell_length_b                   5.9880(10)
_cell_length_c                   11.445(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.870(10)
_cell_angle_gamma                90.00
_cell_volume                     575.88(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    168(2)
_cell_measurement_reflns_used    39
_cell_measurement_theta_min      5
_cell_measurement_theta_max      12.5

_exptl_crystal_description       block
_exptl_crystal_colour            red-green
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   xscans

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      168(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  'Seimens P4s'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1618
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         26.99
_reflns_number_total             1261
_reflns_number_gt                964
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       xscans
_computing_cell_refinement       xscans
_computing_data_reduction        xscans
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    xp
_computing_publication_material  xcif

_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^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1261
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_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
S1 S 0.57384(6) 0.18001(9) 0.17868(4) 0.02260(17) Uani 1 1 d . . .
C2 C 0.5506(2) 0.0957(3) 0.02760(18) 0.0202(4) Uani 1 1 d . . .
N3 N 0.6262(2) 0.2076(3) -0.03109(15) 0.0221(4) Uani 1 1 d . . .
C3A C 0.7109(2) 0.3802(3) 0.04497(18) 0.0212(4) Uani 1 1 d . . .
C4 C 0.8038(3) 0.5366(3) 0.0113(2) 0.0270(5) Uani 1 1 d . . .
H4 H 0.8129 0.5310 -0.0688 0.032 Uiso 1 1 calc R . .
C5 C 0.8816(2) 0.6987(4) 0.0962(2) 0.0289(5) Uani 1 1 d . . .
H5 H 0.9453 0.8056 0.0743 0.035 Uiso 1 1 calc R . .
C6 C 0.8683(2) 0.7083(3) 0.2144(2) 0.0277(5) Uani 1 1 d . . .
H6 H 0.9234 0.8217 0.2714 0.033 Uiso 1 1 calc R . .
C7 C 0.7769(2) 0.5565(3) 0.24942(19) 0.0243(4) Uani 1 1 d . . .
H7 H 0.7682 0.5640 0.3296 0.029 Uiso 1 1 calc R . .
C7A C 0.6972(2) 0.3910(3) 0.16361(18) 0.0204(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0252(3) 0.0236(3) 0.0208(3) -0.0036(2) 0.01036(19) -0.0047(2)
C2 0.0217(9) 0.0198(9) 0.0181(9) 0.0000(8) 0.0060(8) 0.0030(8)
N3 0.0254(8) 0.0210(8) 0.0193(8) 0.0000(6) 0.0075(7) -0.0008(7)
C3A 0.0196(9) 0.0194(10) 0.0224(9) 0.0007(7) 0.0050(8) 0.0014(8)
C4 0.0304(11) 0.0271(11) 0.0245(10) 0.0029(8) 0.0110(9) -0.0026(9)
C5 0.0270(10) 0.0228(10) 0.0362(12) 0.0025(9) 0.0104(9) -0.0046(9)
C6 0.0233(10) 0.0229(11) 0.0347(11) -0.0069(9) 0.0075(9) -0.0023(9)
C7 0.0226(10) 0.0263(11) 0.0238(10) -0.0063(8) 0.0080(8) -0.0003(9)
C7A 0.0183(9) 0.0183(9) 0.0239(9) 0.0005(8) 0.0069(8) 0.0033(8)

_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
S1 C7A 1.730(2) . ?
S1 C2 1.741(2) . ?
C2 N3 1.300(3) . ?
C2 C2 1.459(4) 3_655 ?
N3 C3A 1.390(2) . ?
C3A C4 1.397(3) . ?
C3A C7A 1.408(3) . ?
C4 C5 1.375(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.378(3) . ?
C7 C7A 1.400(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
C7A S1 C2 88.12(9) . . ?
N3 C2 C2 122.8(2) . 3_655 ?
N3 C2 S1 117.63(15) . . ?
C2 C2 S1 119.58(19) 3_655 . ?
C2 N3 C3A 109.32(17) . . ?
N3 C3A C4 124.99(18) . . ?
N3 C3A C7A 114.92(17) . . ?
C4 C3A C7A 120.09(18) . . ?
C5 C4 C3A 118.9(2) . . ?
C4 C5 C6 120.9(2) . . ?
C7 C6 C5 121.29(19) . . ?
C6 C7 C7A 118.18(19) . . ?
C7 C7A C3A 120.70(19) . . ?
C7 C7A S1 129.29(16) . . ?
C3A C7A S1 110.01(14) . . ?

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
C7A S1 C2 N3 0.55(16) . . . . ?
C7A S1 C2 C2 -179.8(2) . . . 3_655 ?
C2 C2 N3 C3A 179.5(2) 3_655 . . . ?
S1 C2 N3 C3A -0.8(2) . . . . ?
C2 N3 C3A C4 -178.87(19) . . . . ?
C2 N3 C3A C7A 0.8(2) . . . . ?
N3 C3A C4 C5 -179.90(19) . . . . ?
C7A C3A C4 C5 0.5(3) . . . . ?
C3A C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C7A 0.1(3) . . . . ?
C6 C7 C7A C3A 0.2(3) . . . . ?
C6 C7 C7A S1 -179.52(16) . . . . ?
N3 C3A C7A C7 179.85(18) . . . . ?
C4 C3A C7A C7 -0.5(3) . . . . ?
N3 C3A C7A S1 -0.4(2) . . . . ?
C4 C3A C7A S1 179.27(15) . . . . ?
C2 S1 C7A C7 179.7(2) . . . . ?
C2 S1 C7A C3A -0.07(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.070

data_3cr38pp
_database_code_depnum_ccdc_archive 'CCDC 253928'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1,1'-bibenzotriazole
;
_chemical_name_common            1,1'-bibenzotriazole
_chemical_melting_point          233-234
_chemical_formula_moiety         'C12 H8 N6'
_chemical_formula_sum            'C12 H8 N6'
_chemical_formula_weight         236.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   7.277(3)
_cell_length_b                   7.639(3)
_cell_length_c                   19.940(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1108.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    168(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
1,1'-bibenzotriazole
;

_diffrn_ambient_temperature      168(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 (Siemens 1995)'
_diffrn_measurement_method       'Exposures over 0.5\% \f or \w rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13016
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.05
_reflns_number_total             1170
_reflns_number_gt                929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens 1995)'
_computing_cell_refinement       'SAINT (Siemens 1995)'
_computing_data_reduction        'SAINT (Siemens 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-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^)+(0.0630P)^2^+0.5840P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(7)
_refine_ls_number_reflns         1170
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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 0.1431(5) 0.1162(5) 0.18170(17) 0.0319(10) Uani 1 1 d . . .
N2 N -0.0335(5) 0.1078(6) 0.20526(19) 0.0387(11) Uani 1 1 d . . .
N3 N -0.0247(5) 0.1252(6) 0.27023(18) 0.0377(11) Uani 1 1 d . . .
C3A C 0.1567(6) 0.1458(6) 0.2900(2) 0.0258(10) Uani 1 1 d . . .
C4 C 0.2319(6) 0.1711(6) 0.3536(2) 0.0269(10) Uani 1 1 d . . .
H4 H 0.1566 0.1753 0.3925 0.032 Uiso 1 1 calc R . .
C5 C 0.4177(7) 0.1893(6) 0.3576(2) 0.0322(12) Uani 1 1 d . . .
H5 H 0.4736 0.2057 0.4002 0.039 Uiso 1 1 calc R . .
C6 C 0.5301(6) 0.1842(6) 0.2990(2) 0.0337(12) Uani 1 1 d . . .
H6 H 0.6591 0.1990 0.3036 0.040 Uiso 1 1 calc R . .
C7 C 0.4576(6) 0.1585(6) 0.2358(2) 0.0302(11) Uani 1 1 d . . .
H7 H 0.5326 0.1534 0.1968 0.036 Uiso 1 1 calc R . .
C7A C 0.2678(6) 0.1407(6) 0.2328(2) 0.0261(10) Uani 1 1 d . . .
N1' N 0.1774(5) 0.1029(5) 0.11452(16) 0.0274(9) Uani 1 1 d . . .
N2' N 0.1855(6) -0.0606(5) 0.08391(17) 0.0339(10) Uani 1 1 d . . .
N3' N 0.2027(6) -0.0354(5) 0.02004(18) 0.0307(10) Uani 1 1 d . . .
C3A' C 0.2062(6) 0.1448(5) 0.0072(2) 0.0239(10) Uani 1 1 d . . .
C4' C 0.2211(6) 0.2359(6) -0.0539(2) 0.0278(11) Uani 1 1 d . . .
H4' H 0.2326 0.1767 -0.0956 0.033 Uiso 1 1 calc R . .
C5' C 0.2181(6) 0.4158(6) -0.0498(2) 0.0313(11) Uani 1 1 d . . .
H5' H 0.2283 0.4819 -0.0899 0.038 Uiso 1 1 calc R . .
C6' C 0.2004(6) 0.5067(6) 0.0118(2) 0.0331(12) Uani 1 1 d . . .
H6' H 0.1978 0.6310 0.0116 0.040 Uiso 1 1 calc R . .
C7' C 0.1868(6) 0.4181(6) 0.0722(2) 0.0301(11) Uani 1 1 d . . .
H7' H 0.1776 0.4772 0.1139 0.036 Uiso 1 1 calc R . .
C7A' C 0.1876(6) 0.2345(5) 0.0674(2) 0.0218(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.022(2) 0.047(3) 0.0269(19) -0.0029(18) 0.0035(16) -0.003(2)
N2 0.019(2) 0.057(3) 0.041(2) -0.002(2) 0.0008(18) -0.004(2)
N3 0.020(2) 0.061(3) 0.033(2) -0.004(2) 0.0016(18) -0.005(2)
C3A 0.019(2) 0.029(2) 0.030(2) 0.002(2) 0.0018(19) -0.001(2)
C4 0.020(2) 0.033(3) 0.027(2) -0.004(2) 0.0028(18) 0.001(2)
C5 0.037(3) 0.031(3) 0.029(2) 0.000(2) -0.007(2) 0.000(2)
C6 0.014(2) 0.039(3) 0.048(3) 0.000(3) -0.003(2) -0.002(2)
C7 0.018(2) 0.035(3) 0.038(2) 0.000(3) 0.007(2) 0.000(2)
C7A 0.024(2) 0.025(2) 0.028(2) -0.001(2) -0.0001(18) 0.000(2)
N1' 0.033(2) 0.029(2) 0.0201(17) -0.0057(16) 0.0032(17) 0.002(2)
N2' 0.046(3) 0.030(2) 0.026(2) 0.0012(17) 0.0014(19) 0.001(2)
N3' 0.035(3) 0.026(2) 0.031(2) 0.0016(17) -0.0018(19) -0.001(2)
C3A' 0.022(2) 0.017(2) 0.032(2) 0.0029(19) -0.0019(19) 0.000(2)
C4' 0.027(3) 0.026(2) 0.030(2) -0.004(2) 0.001(2) 0.005(2)
C5' 0.030(3) 0.027(3) 0.037(3) 0.008(2) 0.001(2) -0.002(2)
C6' 0.027(3) 0.023(2) 0.049(3) 0.002(2) -0.003(2) 0.002(2)
C7' 0.024(3) 0.028(2) 0.038(3) -0.015(2) 0.001(2) -0.004(2)
C7A' 0.017(2) 0.023(2) 0.026(2) -0.0062(19) -0.002(2) 0.000(2)

_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 N1' 1.366(5) . ?
N1 N2 1.370(5) . ?
N1 C7A 1.377(5) . ?
N2 N3 1.304(5) . ?
N3 C3A 1.386(5) . ?
C3A C4 1.396(6) . ?
C3A C7A 1.398(6) . ?
C4 C5 1.362(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.427(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C7A 1.389(6) . ?
C7 H7 0.9500 . ?
N1' C7A' 1.379(5) . ?
N1' N2' 1.391(5) . ?
N2' N3' 1.294(5) . ?
N3' C3A' 1.400(5) . ?
C3A' C7A' 1.387(6) . ?
C3A' C4' 1.408(6) . ?
C4' C5' 1.378(6) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.415(6) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.386(7) . ?
C6' H6' 0.9500 . ?
C7' C7A' 1.406(6) . ?
C7' H7' 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
N1' N1 N2 120.3(3) . . ?
N1' N1 C7A 128.0(4) . . ?
N2 N1 C7A 111.7(3) . . ?
N3 N2 N1 106.9(3) . . ?
N2 N3 C3A 109.9(3) . . ?
N3 C3A C4 130.3(4) . . ?
N3 C3A C7A 108.4(4) . . ?
C4 C3A C7A 121.2(4) . . ?
C5 C4 C3A 117.2(4) . . ?
C5 C4 H4 121.4 . . ?
C3A C4 H4 121.4 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C7A 115.6(4) . . ?
C6 C7 H7 122.2 . . ?
C7A C7 H7 122.2 . . ?
N1 C7A C7 134.4(4) . . ?
N1 C7A C3A 103.1(3) . . ?
C7 C7A C3A 122.5(4) . . ?
N1 N1' C7A' 128.6(4) . . ?
N1 N1' N2' 120.3(3) . . ?
C7A' N1' N2' 110.7(3) . . ?
N3' N2' N1' 107.6(3) . . ?
N2' N3' C3A' 109.1(3) . . ?
C7A' C3A' N3' 109.0(4) . . ?
C7A' C3A' C4' 120.8(4) . . ?
N3' C3A' C4' 130.2(4) . . ?
C5' C4' C3A' 116.1(4) . . ?
C5' C4' H4' 122.0 . . ?
C3A' C4' H4' 122.0 . . ?
C4' C5' C6' 122.9(5) . . ?
C4' C5' H5' 118.5 . . ?
C6' C5' H5' 118.5 . . ?
C7' C6' C5' 121.4(4) . . ?
C7' C6' H6' 119.3 . . ?
C5' C6' H6' 119.3 . . ?
C6' C7' C7A' 115.3(4) . . ?
C6' C7' H7' 122.3 . . ?
C7A' C7' H7' 122.3 . . ?
N1' C7A' C3A' 103.6(3) . . ?
N1' C7A' C7' 132.9(4) . . ?
C3A' C7A' C7' 123.5(4) . . ?

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' N1 N2 N3 -179.6(4) . . . . ?
C7A N1 N2 N3 -0.4(6) . . . . ?
N1 N2 N3 C3A 0.2(6) . . . . ?
N2 N3 C3A C4 179.0(5) . . . . ?
N2 N3 C3A C7A 0.0(6) . . . . ?
N3 C3A C4 C5 -179.3(5) . . . . ?
C7A C3A C4 C5 -0.4(7) . . . . ?
C3A C4 C5 C6 0.5(8) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C5 C6 C7 C7A 1.0(7) . . . . ?
N1' N1 C7A C7 -0.4(9) . . . . ?
N2 N1 C7A C7 -179.5(6) . . . . ?
N1' N1 C7A C3A 179.5(4) . . . . ?
N2 N1 C7A C3A 0.4(5) . . . . ?
C6 C7 C7A N1 179.0(5) . . . . ?
C6 C7 C7A C3A -0.8(8) . . . . ?
N3 C3A C7A N1 -0.2(5) . . . . ?
C4 C3A C7A N1 -179.3(4) . . . . ?
N3 C3A C7A C7 179.7(5) . . . . ?
C4 C3A C7A C7 0.6(7) . . . . ?
N2 N1 N1' C7A' 90.3(6) . . . . ?
C7A N1 N1' C7A' -88.7(6) . . . . ?
N2 N1 N1' N2' -81.8(6) . . . . ?
C7A N1 N1' N2' 99.2(6) . . . . ?
N1 N1' N2' N3' 174.3(4) . . . . ?
C7A' N1' N2' N3' 0.9(5) . . . . ?
N1' N2' N3' C3A' -0.1(6) . . . . ?
N2' N3' C3A' C7A' -0.7(5) . . . . ?
N2' N3' C3A' C4' -179.4(5) . . . . ?
C7A' C3A' C4' C5' 0.7(6) . . . . ?
N3' C3A' C4' C5' 179.2(5) . . . . ?
C3A' C4' C5' C6' -0.2(7) . . . . ?
C4' C5' C6' C7' 0.6(8) . . . . ?
C5' C6' C7' C7A' -1.4(7) . . . . ?
N1 N1' C7A' C3A' -174.0(4) . . . . ?
N2' N1' C7A' C3A' -1.3(5) . . . . ?
N1 N1' C7A' C7' 7.8(8) . . . . ?
N2' N1' C7A' C7' -179.4(5) . . . . ?
N3' C3A' C7A' N1' 1.2(5) . . . . ?
C4' C3A' C7A' N1' 180.0(4) . . . . ?
N3' C3A' C7A' C7' 179.6(5) . . . . ?
C4' C3A' C7A' C7' -1.6(7) . . . . ?
C6' C7' C7A' N1' 179.8(4) . . . . ?
C6' C7' C7A' C3A' 1.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056


