#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/05/7150514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150514
loop_
_publ_author_name
'Boeyens, Jan C. A.'
'Cook, Leanne M.'
'Ding, Yunxiang'
'Fernandes, Manuel A.'
'Reid, David H.'
_publ_section_title
;
 Thermal oligomerisation of aryl isocyanides: formation of
 pyrazino[1,2-a:4,5-a?]diindoles and indigo diarylimines
;
_journal_issue                   12
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2168
_journal_paper_doi               10.1039/b302340k
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C28 H16 F4 N4'
_chemical_formula_sum            'C28 H16 F4 N4'
_chemical_formula_weight         484.45
_chemical_melting_point_gt       543.15
_chemical_name_common
;
5,5'-difluorophenylindigo--3,3'-bis(4-fluorophenylimine)
;
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.183(2)
_cell_angle_beta                 101.783(2)
_cell_angle_gamma                98.254(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6207(11)
_cell_length_b                   10.9214(13)
_cell_length_c                   11.3237(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1071.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6401
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0702P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                2227
_reflns_number_total             4160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302340k.txt
_cod_data_source_block           mrd3_s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>270 \%C' was changed
to '543.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
F1 F 0.14251(16) 0.03003(15) 0.36627(16) 0.0676(5) Uani 1 1 d . . .
F2 F 0.5653(2) 0.1721(2) 1.00907(17) 0.0932(7) Uani 1 1 d . . .
F1' F 1.31040(17) 0.95699(16) 0.59861(16) 0.0685(5) Uani 1 1 d . . .
F2' F 0.9970(2) 0.83721(18) 0.01138(16) 0.0809(6) Uani 1 1 d . . .
N1 N 0.5769(2) 0.3865(2) 0.33757(19) 0.0436(5) Uani 1 1 d . . .
H1 H 0.5913 0.4112 0.2755 0.052 Uiso 1 1 calc R . .
N2 N 0.6691(2) 0.4089(2) 0.66528(19) 0.0489(6) Uani 1 1 d . . .
H2 H 0.7366 0.4809 0.7006 0.059 Uiso 1 1 calc R . .
N1' N 0.8836(2) 0.5824(2) 0.62435(19) 0.0426(5) Uani 1 1 d . . .
N2' N 0.7831(2) 0.5785(2) 0.30429(19) 0.0441(6) Uani 1 1 d . . .
C2 C 0.6675(3) 0.4368(2) 0.4629(2) 0.0404(6) Uani 1 1 d . . .
C3 C 0.6074(3) 0.3725(2) 0.5354(2) 0.0386(6) Uani 1 1 d . . .
C4 C 0.3639(3) 0.1892(2) 0.4628(3) 0.0441(6) Uani 1 1 d . . .
H4 H 0.3679 0.1784 0.5414 0.053 Uiso 1 1 calc R . .
C5 C 0.2508(3) 0.1189(3) 0.3565(3) 0.0469(7) Uani 1 1 d . . .
C6 C 0.2377(3) 0.1311(3) 0.2368(3) 0.0513(7) Uani 1 1 d . . .
H6 H 0.1575 0.0801 0.1674 0.062 Uiso 1 1 calc R . .
C7 C 0.3427(3) 0.2180(3) 0.2215(3) 0.0493(7) Uani 1 1 d . . .
H7 H 0.3353 0.2279 0.1420 0.059 Uiso 1 1 calc R . .
C8 C 0.6375(3) 0.3450(2) 0.7488(2) 0.0389(6) Uani 1 1 d . . .
C9 C 0.6397(3) 0.4234(3) 0.8741(2) 0.0517(7) Uani 1 1 d . . .
H9 H 0.6569 0.5154 0.8990 0.062 Uiso 1 1 calc R . .
C10 C 0.6165(3) 0.3650(3) 0.9614(3) 0.0585(8) Uani 1 1 d . . .
H10 H 0.6185 0.4171 1.0455 0.070 Uiso 1 1 calc R . .
C11 C 0.5906(3) 0.2298(3) 0.9230(3) 0.0576(8) Uani 1 1 d . . .
C12 C 0.5897(3) 0.1499(3) 0.8011(3) 0.0501(7) Uani 1 1 d . . .
H12 H 0.5729 0.0580 0.7773 0.060 Uiso 1 1 calc R . .
C13 C 0.6143(3) 0.2086(3) 0.7138(2) 0.0451(7) Uani 1 1 d . . .
H13 H 0.6152 0.1558 0.6308 0.054 Uiso 1 1 calc R . .
C2' C 0.7968(3) 0.5366(2) 0.5049(2) 0.0390(6) Uani 1 1 d . . .
C3' C 0.8517(2) 0.6052(2) 0.4225(2) 0.0376(6) Uani 1 1 d . . .
C4' C 1.0907(3) 0.7943(2) 0.5000(2) 0.0438(6) Uani 1 1 d . . .
H4' H 1.0825 0.8099 0.4232 0.053 Uiso 1 1 calc R . .
C5' C 1.2056(3) 0.8638(2) 0.6075(3) 0.0464(7) Uani 1 1 d . . .
C6' C 1.2220(3) 0.8469(3) 0.7240(3) 0.0485(7) Uani 1 1 d . . .
H6' H 1.3020 0.8972 0.7939 0.058 Uiso 1 1 calc R . .
C7' C 1.1169(3) 0.7533(3) 0.7357(2) 0.0485(7) Uani 1 1 d . . .
H7' H 1.1254 0.7397 0.8135 0.058 Uiso 1 1 calc R . .
C8' C 0.8418(3) 0.6478(3) 0.2318(2) 0.0409(6) Uani 1 1 d . . .
C9' C 0.7807(3) 0.7464(3) 0.2072(2) 0.0543(7) Uani 1 1 d . . .
H9' H 0.7037 0.7699 0.2408 0.065 Uiso 1 1 calc R . .
C10' C 0.8327(3) 0.8106(3) 0.1332(3) 0.0588(8) Uani 1 1 d . . .
H10' H 0.7921 0.8778 0.1171 0.071 Uiso 1 1 calc R . .
C11' C 0.9445(3) 0.7737(3) 0.0844(2) 0.0515(7) Uani 1 1 d . . .
C12' C 1.0055(3) 0.6752(3) 0.1040(3) 0.0550(8) Uani 1 1 d . . .
H12' H 1.0808 0.6511 0.0680 0.066 Uiso 1 1 calc R . .
C13' C 0.9534(3) 0.6111(3) 0.1789(3) 0.0522(7) Uani 1 1 d . . .
H13' H 0.9938 0.5432 0.1934 0.063 Uiso 1 1 calc R . .
C3A C 0.4748(3) 0.2789(2) 0.4500(2) 0.0385(6) Uani 1 1 d . . .
C7A C 0.4614(3) 0.2918(2) 0.3278(2) 0.0399(6) Uani 1 1 d . . .
C3A' C 0.9878(2) 0.6998(2) 0.5116(2) 0.0385(6) Uani 1 1 d . . .
C7A' C 0.9998(3) 0.6811(2) 0.6298(2) 0.0395(6) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N1 C2 109.5(2) . . ?
C7A N1 H1 125.2 . . ?
C2 N1 H1 125.2 . . ?
C3 N2 C8 128.8(2) . . ?
C3 N2 H2 115.6 . . ?
C8 N2 H2 115.6 . . ?
C2' N1' C7A' 106.7(2) . . ?
C3' N2' C8' 119.5(2) . . ?
N1 C2 C3 108.3(2) . . ?
N1 C2 C2' 123.7(2) . . ?
C3 C2 C2' 128.0(2) . . ?
N2 C3 C2 121.0(2) . . ?
N2 C3 C3A 131.5(2) . . ?
C2 C3 C3A 107.3(2) . . ?
C5 C4 C3A 117.7(2) . . ?
C5 C4 H4 121.1 . . ?
C3A C4 H4 121.1 . . ?
C4 C5 F1 118.8(2) . . ?
C4 C5 C6 124.0(2) . . ?
F1 C5 C6 117.2(2) . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C7A 118.2(2) . . ?
C6 C7 H7 120.9 . . ?
C7A C7 H7 120.9 . . ?
C13 C8 C9 119.2(2) . . ?
C13 C8 N2 122.4(2) . . ?
C9 C8 N2 118.2(2) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 F2 119.0(3) . . ?
C10 C11 C12 122.2(2) . . ?
F2 C11 C12 118.8(3) . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C8 C13 C12 120.6(3) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N1' C2' C2 123.1(2) . . ?
N1' C2' C3' 111.9(2) . . ?
C2 C2' C3' 125.0(2) . . ?
N2' C3' C3A' 134.1(2) . . ?
N2' C3' C2' 122.5(2) . . ?
C3A' C3' C2' 103.4(2) . . ?
C5' C4' C3A' 116.7(2) . . ?
C5' C4' H4' 121.7 . . ?
C3A' C4' H4' 121.7 . . ?
F1' C5' C4' 118.0(2) . . ?
F1' C5' C6' 117.7(2) . . ?
C4' C5' C6' 124.2(2) . . ?
C5' C6' C7' 118.8(2) . . ?
C5' C6' H6' 120.6 . . ?
C7' C6' H6' 120.6 . . ?
C7A' C7' C6' 118.8(2) . . ?
C7A' C7' H7' 120.6 . . ?
C6' C7' H7' 120.6 . . ?
C9' C8' C13' 119.4(2) . . ?
C9' C8' N2' 120.0(2) . . ?
C13' C8' N2' 120.5(2) . . ?
C8' C9' C10' 120.6(3) . . ?
C8' C9' H9' 119.7 . . ?
C10' C9' H9' 119.7 . . ?
C11' C10' C9' 118.5(3) . . ?
C11' C10' H10' 120.7 . . ?
C9' C10' H10' 120.7 . . ?
C12' C11' C10' 122.7(2) . . ?
C12' C11' F2' 118.4(3) . . ?
C10' C11' F2' 118.9(3) . . ?
C11' C12' C13' 118.7(3) . . ?
C11' C12' H12' 120.7 . . ?
C13' C12' H12' 120.7 . . ?
C8' C13' C12' 120.1(3) . . ?
C8' C13' H13' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C4 C3A C7A 118.4(2) . . ?
C4 C3A C3 135.7(2) . . ?
C7A C3A C3 105.9(2) . . ?
N1 C7A C7 129.1(2) . . ?
N1 C7A C3A 109.0(2) . . ?
C7 C7A C3A 121.9(2) . . ?
C4' C3A' C7A' 120.7(2) . . ?
C4' C3A' C3' 134.1(2) . . ?
C7A' C3A' C3' 105.2(2) . . ?
C7' C7A' C3A' 120.8(2) . . ?
C7' C7A' N1' 126.4(2) . . ?
C3A' C7A' N1' 112.9(2) . . ?
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
F1 C5 1.367(3) . ?
F2 C11 1.365(3) . ?
F1' C5' 1.370(3) . ?
F2' C11' 1.367(3) . ?
N1 C7A 1.364(3) . ?
N1 C2 1.386(3) . ?
N1 H1 0.8600 . ?
N2 C3 1.365(3) . ?
N2 C8 1.402(3) . ?
N2 H2 0.8600 . ?
N1' C2' 1.323(3) . ?
N1' C7A' 1.413(3) . ?
N2' C3' 1.281(3) . ?
N2' C8' 1.428(3) . ?
C2 C3 1.400(3) . ?
C2 C2' 1.411(3) . ?
C3 C3A 1.442(3) . ?
C4 C5 1.356(3) . ?
C4 C3A 1.405(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C6 C7 1.363(3) . ?
C6 H6 0.9300 . ?
C7 C7A 1.393(3) . ?
C7 H7 0.9300 . ?
C8 C13 1.381(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(4) . ?
C12 C13 1.382(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C2' C3' 1.503(3) . ?
C3' C3A' 1.479(3) . ?
C4' C5' 1.372(3) . ?
C4' C3A' 1.382(3) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.372(3) . ?
C6' C7' 1.390(3) . ?
C6' H6' 0.9300 . ?
C7' C7A' 1.379(3) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.376(3) . ?
C8' C13' 1.379(4) . ?
C9' C10' 1.379(4) . ?
C9' H9' 0.9300 . ?
C10' C11' 1.359(4) . ?
C10' H10' 0.9300 . ?
C11' C12' 1.355(4) . ?
C12' C13' 1.387(3) . ?
C12' H12' 0.9300 . ?
C13' H13' 0.9300 . ?
C3A C7A 1.418(3) . ?
C3A' C7A' 1.404(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
C7A N1 C2 C3 -0.3(3) . . . . ?
C7A N1 C2 C2' -179.9(2) . . . . ?
C8 N2 C3 C2 -170.1(2) . . . . ?
C8 N2 C3 C3A 15.4(5) . . . . ?
N1 C2 C3 N2 -175.6(2) . . . . ?
C2' C2 C3 N2 4.1(4) . . . . ?
N1 C2 C3 C3A 0.2(3) . . . . ?
C2' C2 C3 C3A 179.8(2) . . . . ?
C3A C4 C5 F1 179.3(2) . . . . ?
C3A C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
F1 C5 C6 C7 -179.8(2) . . . . ?
C5 C6 C7 C7A 0.4(4) . . . . ?
C3 N2 C8 C13 42.5(4) . . . . ?
C3 N2 C8 C9 -141.9(3) . . . . ?
C13 C8 C9 C10 -1.1(4) . . . . ?
N2 C8 C9 C10 -176.7(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 F2 -179.0(2) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
F2 C11 C12 C13 179.5(2) . . . . ?
C9 C8 C13 C12 1.7(4) . . . . ?
N2 C8 C13 C12 177.1(2) . . . . ?
C11 C12 C13 C8 -0.8(4) . . . . ?
C7A' N1' C2' C2 -179.5(2) . . . . ?
C7A' N1' C2' C3' -0.4(3) . . . . ?
N1 C2 C2' N1' -178.9(2) . . . . ?
C3 C2 C2' N1' 1.5(4) . . . . ?
N1 C2 C2' C3' 2.2(4) . . . . ?
C3 C2 C2' C3' -177.5(2) . . . . ?
C8' N2' C3' C3A' 1.3(4) . . . . ?
C8' N2' C3' C2' 179.9(2) . . . . ?
N1' C2' C3' N2' -178.5(2) . . . . ?
C2 C2' C3' N2' 0.5(4) . . . . ?
N1' C2' C3' C3A' 0.5(3) . . . . ?
C2 C2' C3' C3A' 179.6(2) . . . . ?
C3A' C4' C5' F1' 179.2(2) . . . . ?
C3A' C4' C5' C6' -1.3(4) . . . . ?
F1' C5' C6' C7' 179.8(2) . . . . ?
C4' C5' C6' C7' 0.3(4) . . . . ?
C5' C6' C7' C7A' -0.1(4) . . . . ?
C3' N2' C8' C9' -104.9(3) . . . . ?
C3' N2' C8' C13' 79.3(3) . . . . ?
C13' C8' C9' C10' -1.7(4) . . . . ?
N2' C8' C9' C10' -177.5(2) . . . . ?
C8' C9' C10' C11' 0.5(4) . . . . ?
C9' C10' C11' C12' 0.9(4) . . . . ?
C9' C10' C11' F2' -179.8(2) . . . . ?
C10' C11' C12' C13' -1.2(4) . . . . ?
F2' C11' C12' C13' 179.5(2) . . . . ?
C9' C8' C13' C12' 1.4(4) . . . . ?
N2' C8' C13' C12' 177.3(2) . . . . ?
C11' C12' C13' C8' -0.1(4) . . . . ?
C5 C4 C3A C7A 0.7(4) . . . . ?
C5 C4 C3A C3 178.0(3) . . . . ?
N2 C3 C3A C4 -2.4(5) . . . . ?
C2 C3 C3A C4 -177.5(3) . . . . ?
N2 C3 C3A C7A 175.1(3) . . . . ?
C2 C3 C3A C7A 0.0(3) . . . . ?
C2 N1 C7A C7 178.3(3) . . . . ?
C2 N1 C7A C3A 0.3(3) . . . . ?
C6 C7 C7A N1 -178.0(3) . . . . ?
C6 C7 C7A C3A -0.2(4) . . . . ?
C4 C3A C7A N1 177.9(2) . . . . ?
C3 C3A C7A N1 -0.2(3) . . . . ?
C4 C3A C7A C7 -0.3(4) . . . . ?
C3 C3A C7A C7 -178.3(2) . . . . ?
C5' C4' C3A' C7A' 2.2(4) . . . . ?
C5' C4' C3A' C3' -179.6(3) . . . . ?
N2' C3' C3A' C4' 0.0(5) . . . . ?
C2' C3' C3A' C4' -178.8(3) . . . . ?
N2' C3' C3A' C7A' 178.5(3) . . . . ?
C2' C3' C3A' C7A' -0.4(3) . . . . ?
C6' C7' C7A' C3A' 1.0(4) . . . . ?
C6' C7' C7A' N1' 179.9(2) . . . . ?
C4' C3A' C7A' C7' -2.1(4) . . . . ?
C3' C3A' C7A' C7' 179.2(2) . . . . ?
C4' C3A' C7A' N1' 178.9(2) . . . . ?
C3' C3A' C7A' N1' 0.2(3) . . . . ?
C2' N1' C7A' C7' -178.8(3) . . . . ?
C2' N1' C7A' C3A' 0.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21189058
