#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/30/2223029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223029
loop_
_publ_author_name
'Jing, Lin-Hai'
_publ_section_title
;
 1,3-Bis(2-quinolylcarbonyl)-1H,3H-2,1,3-benzothiadiazole
 2-oxide
;
_journal_coeditor_code           CI2890
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2227
_journal_paper_doi               10.1107/S1600536809033182
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H16 N4 O3 S'
_chemical_formula_moiety         'C26 H16 N4 O3 S'
_chemical_formula_sum            'C26 H16 N4 O3 S'
_chemical_formula_weight         464.49
_chemical_name_systematic
;1,3-Bis(2-quinolylcarbonyl)-1H,3H-2,1,3-benzothiadiazole
 2-oxide
;
_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                93.232(2)
_cell_angle_beta                 93.791(2)
_cell_angle_gamma                101.746(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0914(5)
_cell_length_b                   10.2920(6)
_cell_length_c                   12.8843(7)
_cell_measurement_reflns_used    6929
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.14
_cell_volume                     1045.51(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10347
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1P)²+0.398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                3074
_reflns_number_total             4764
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2890.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223029
_cod_database_fobs_code          2223029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.69178(9) 0.31618(7) 0.73387(5) 0.0259(2) Uani d . 1 . .
N N1 0.6436(3) 0.1832(2) 0.81493(19) 0.0270(5) Uani d . 1 . .
N N2 0.7768(3) 0.2062(2) 0.6523(2) 0.0307(6) Uani d . 1 . .
N N3 0.4869(3) 0.3845(2) 0.86504(18) 0.0247(5) Uani d . 1 . .
N N4 0.7299(3) 0.4345(2) 0.56732(19) 0.0298(6) Uani d . 1 . .
O O1 0.8377(2) 0.40615(19) 0.78560(15) 0.0294(5) Uani d . 1 . .
O O2 0.4360(3) 0.0432(2) 0.89052(18) 0.0361(5) Uani d . 1 . .
O O3 0.8451(3) 0.1354(2) 0.49310(17) 0.0419(6) Uani d . 1 . .
C C1 0.7478(4) 0.0898(3) 0.8014(2) 0.0286(6) Uani d . 1 . .
C C2 0.7825(4) -0.0001(3) 0.8718(2) 0.0323(7) Uani d . 1 . .
H H2 0.7318 -0.0064 0.9362 0.039 Uiso calc R 1 . .
C C3 0.8936(4) -0.0807(3) 0.8452(3) 0.0358(7) Uani d . 1 . .
H H3 0.9189 -0.1434 0.8919 0.043 Uiso calc R 1 . .
C C4 0.9685(4) -0.0710(3) 0.7510(3) 0.0349(7) Uani d . 1 . .
H H4 1.0437 -0.1274 0.7342 0.042 Uiso calc R 1 . .
C C5 0.9345(4) 0.0204(3) 0.6810(2) 0.0340(7) Uani d . 1 . .
H H5 0.9867 0.0278 0.6171 0.041 Uiso calc R 1 . .
C C6 0.8234(4) 0.0996(3) 0.7071(2) 0.0292(6) Uani d . 1 . .
C C7 0.4910(3) 0.1526(3) 0.8607(2) 0.0250(6) Uani d . 1 . .
C C8 0.3985(3) 0.2634(3) 0.8743(2) 0.0254(6) Uani d . 1 . .
C C9 0.2277(3) 0.2344(3) 0.8967(2) 0.0273(6) Uani d . 1 . .
H H9 0.1702 0.1455 0.9033 0.033 Uiso calc R 1 . .
C C10 0.1467(4) 0.3382(3) 0.9088(2) 0.0285(6) Uani d . 1 . .
H H10 0.0309 0.3219 0.9232 0.034 Uiso calc R 1 . .
C C11 0.1604(4) 0.5824(3) 0.9083(2) 0.0298(6) Uani d . 1 . .
H H11 0.0446 0.5719 0.9218 0.036 Uiso calc R 1 . .
C C12 0.2545(4) 0.7056(3) 0.8968(2) 0.0342(7) Uani d . 1 . .
H H12 0.2034 0.7807 0.9033 0.041 Uiso calc R 1 . .
C C13 0.4257(4) 0.7242(3) 0.8756(2) 0.0327(7) Uani d . 1 . .
H H13 0.4882 0.8111 0.8671 0.039 Uiso calc R 1 . .
C C14 0.5021(4) 0.6186(3) 0.8672(2) 0.0299(6) Uani d . 1 . .
H H14 0.6184 0.6318 0.8543 0.036 Uiso calc R 1 . .
C C15 0.4078(3) 0.4884(3) 0.8777(2) 0.0253(6) Uani d . 1 . .
C C16 0.2359(4) 0.4696(3) 0.8999(2) 0.0267(6) Uani d . 1 . .
C C17 0.8056(4) 0.2214(3) 0.5479(2) 0.0321(7) Uani d . 1 . .
C C18 0.7883(4) 0.3522(3) 0.5066(2) 0.0291(6) Uani d . 1 . .
C C19 0.8409(4) 0.3778(3) 0.4052(2) 0.0369(7) Uani d . 1 . .
H H19 0.8819 0.3140 0.3636 0.044 Uiso calc R 1 . .
C C20 0.8294(4) 0.5000(4) 0.3707(2) 0.0392(8) Uani d . 1 . .
H H20 0.8667 0.5233 0.3045 0.047 Uiso calc R 1 . .
C C21 0.7451(4) 0.7167(3) 0.4011(3) 0.0414(8) Uani d . 1 . .
H H21 0.7778 0.7432 0.3347 0.050 Uiso calc R 1 . .
C C22 0.6821(4) 0.8002(3) 0.4645(3) 0.0442(9) Uani d . 1 . .
H H22 0.6720 0.8850 0.4425 0.053 Uiso calc R 1 . .
C C23 0.6310(4) 0.7630(3) 0.5634(3) 0.0423(8) Uani d . 1 . .
H H23 0.5855 0.8223 0.6070 0.051 Uiso calc R 1 . .
C C24 0.6469(4) 0.6424(3) 0.5963(2) 0.0355(7) Uani d . 1 . .
H H24 0.6134 0.6179 0.6629 0.043 Uiso calc R 1 . .
C C25 0.7126(4) 0.5542(3) 0.5320(2) 0.0299(6) Uani d . 1 . .
C C26 0.7633(4) 0.5896(3) 0.4320(2) 0.0344(7) Uani d . 1 . .
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 N1 . . 105.89(12) ?
O1 S1 N2 . . 104.62(12) ?
N1 S1 N2 . . 86.41(10) ?
C7 N1 C1 . . 122.2(2) ?
C7 N1 S1 . . 122.68(17) ?
C1 N1 S1 . . 112.25(17) ?
C17 N2 C6 . . 122.0(3) ?
C17 N2 S1 . . 125.42(19) ?
C6 N2 S1 . . 112.54(19) ?
C8 N3 C15 . . 118.0(2) ?
C18 N4 C25 . . 118.8(2) ?
C2 C1 C6 . . 121.0(3) ?
C2 C1 N1 . . 126.8(3) ?
C6 C1 N1 . . 112.2(2) ?
C3 C2 C1 . . 118.0(3) ?
C3 C2 H2 . . 121.0 ?
C1 C2 H2 . . 121.0 ?
C2 C3 C4 . . 120.9(3) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C3 C4 C5 . . 120.9(3) ?
C3 C4 H4 . . 119.6 ?
C5 C4 H4 . . 119.6 ?
C6 C5 C4 . . 118.2(3) ?
C6 C5 H5 . . 120.9 ?
C4 C5 H5 . . 120.9 ?
C5 C6 C1 . . 121.1(2) ?
C5 C6 N2 . . 128.8(3) ?
C1 C6 N2 . . 110.0(2) ?
O2 C7 N1 . . 122.7(2) ?
O2 C7 C8 . . 121.1(2) ?
N1 C7 C8 . . 116.2(2) ?
N3 C8 C9 . . 124.4(2) ?
N3 C8 C7 . . 116.1(2) ?
C9 C8 C7 . . 119.5(2) ?
C10 C9 C8 . . 118.0(2) ?
C10 C9 H9 . . 121.0 ?
C8 C9 H9 . . 121.0 ?
C9 C10 C16 . . 119.8(2) ?
C9 C10 H10 . . 120.1 ?
C16 C10 H10 . . 120.1 ?
C12 C11 C16 . . 119.8(3) ?
C12 C11 H11 . . 120.1 ?
C16 C11 H11 . . 120.1 ?
C11 C12 C13 . . 121.4(3) ?
C11 C12 H12 . . 119.3 ?
C13 C12 H12 . . 119.3 ?
C14 C13 C12 . . 120.4(3) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C13 C14 C15 . . 119.8(3) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
N3 C15 C16 . . 121.9(2) ?
N3 C15 C14 . . 118.2(2) ?
C16 C15 C14 . . 119.9(2) ?
C10 C16 C15 . . 117.9(2) ?
C10 C16 C11 . . 123.4(3) ?
C15 C16 C11 . . 118.7(3) ?
O3 C17 N2 . . 122.2(3) ?
O3 C17 C18 . . 121.2(3) ?
N2 C17 C18 . . 116.6(3) ?
N4 C18 C19 . . 125.0(3) ?
N4 C18 C17 . . 117.4(2) ?
C19 C18 C17 . . 117.6(3) ?
C20 C19 C18 . . 116.5(3) ?
C20 C19 H19 . . 121.8 ?
C18 C19 H19 . . 121.8 ?
C19 C20 C26 . . 120.4(3) ?
C19 C20 H20 . . 119.8 ?
C26 C20 H20 . . 119.8 ?
C22 C21 C26 . . 121.0(3) ?
C22 C21 H21 . . 119.5 ?
C26 C21 H21 . . 119.5 ?
C21 C22 C23 . . 120.8(3) ?
C21 C22 H22 . . 119.6 ?
C23 C22 H22 . . 119.6 ?
C24 C23 C22 . . 120.1(3) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C25 . . 120.2(3) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
N4 C25 C24 . . 119.1(2) ?
N4 C25 C26 . . 120.4(3) ?
C24 C25 C26 . . 120.4(3) ?
C20 C26 C21 . . 123.6(3) ?
C20 C26 C25 . . 118.9(3) ?
C21 C26 C25 . . 117.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.441(2) ?
S1 N1 . 1.764(2) ?
S1 N2 . 1.771(3) ?
N1 C7 . 1.390(3) ?
N1 C1 . 1.413(3) ?
N2 C17 . 1.393(4) ?
N2 C6 . 1.437(3) ?
N3 C8 . 1.321(3) ?
N3 C15 . 1.361(3) ?
N4 C18 . 1.300(4) ?
N4 C25 . 1.368(3) ?
O2 C7 . 1.217(3) ?
O3 C17 . 1.208(4) ?
C1 C2 . 1.388(4) ?
C1 C6 . 1.396(4) ?
C2 C3 . 1.388(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.391(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.393(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.376(4) ?
C5 H5 . 0.95 ?
C7 C8 . 1.495(4) ?
C8 C9 . 1.406(4) ?
C9 C10 . 1.369(4) ?
C9 H9 . 0.95 ?
C10 C16 . 1.412(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.361(4) ?
C11 C16 . 1.420(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.407(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.359(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.419(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.416(4) ?
C17 C18 . 1.504(4) ?
C18 C19 . 1.422(4) ?
C19 C20 . 1.376(5) ?
C19 H19 . 0.95 ?
C20 C26 . 1.391(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.349(5) ?
C21 C26 . 1.422(4) ?
C21 H21 . 0.95 ?
C22 C23 . 1.415(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.362(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.400(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.422(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C13 H13 O2 1_565 0.95 2.51 3.262(4) 136
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 S1 N1 C7 . . . . 118.1(2) ?
N2 S1 N1 C7 . . . . -137.7(3) ?
O1 S1 N1 C1 . . . . -80.7(2) ?
N2 S1 N1 C1 . . . . 23.5(2) ?
O1 S1 N2 C17 . . . . -93.9(3) ?
N1 S1 N2 C17 . . . . 160.6(3) ?
O1 S1 N2 C6 . . . . 83.0(2) ?
N1 S1 N2 C6 . . . . -22.5(2) ?
C7 N1 C1 C2 . . . . -40.6(5) ?
S1 N1 C1 C2 . . . . 158.0(3) ?
C7 N1 C1 C6 . . . . 142.0(3) ?
S1 N1 C1 C6 . . . . -19.3(3) ?
C6 C1 C2 C3 . . . . -0.5(5) ?
N1 C1 C2 C3 . . . . -177.7(3) ?
C1 C2 C3 C4 . . . . 0.3(5) ?
C2 C3 C4 C5 . . . . 0.3(5) ?
C3 C4 C5 C6 . . . . -0.8(5) ?
C4 C5 C6 C1 . . . . 0.6(5) ?
C4 C5 C6 N2 . . . . 175.4(3) ?
C2 C1 C6 C5 . . . . 0.1(5) ?
N1 C1 C6 C5 . . . . 177.6(3) ?
C2 C1 C6 N2 . . . . -175.6(3) ?
N1 C1 C6 N2 . . . . 1.9(4) ?
C17 N2 C6 C5 . . . . 18.0(5) ?
S1 N2 C6 C5 . . . . -159.0(3) ?
C17 N2 C6 C1 . . . . -166.8(3) ?
S1 N2 C6 C1 . . . . 16.2(3) ?
C1 N1 C7 O2 . . . . -1.1(5) ?
S1 N1 C7 O2 . . . . 158.3(2) ?
C1 N1 C7 C8 . . . . 177.2(3) ?
S1 N1 C7 C8 . . . . -23.4(4) ?
C15 N3 C8 C9 . . . . -0.2(4) ?
C15 N3 C8 C7 . . . . -179.5(2) ?
O2 C7 C8 N3 . . . . 162.9(3) ?
N1 C7 C8 N3 . . . . -15.4(4) ?
O2 C7 C8 C9 . . . . -16.4(4) ?
N1 C7 C8 C9 . . . . 165.2(3) ?
N3 C8 C9 C10 . . . . 0.7(4) ?
C7 C8 C9 C10 . . . . 179.9(3) ?
C8 C9 C10 C16 . . . . -0.8(4) ?
C16 C11 C12 C13 . . . . 0.7(5) ?
C11 C12 C13 C14 . . . . -0.8(5) ?
C12 C13 C14 C15 . . . . 1.3(5) ?
C8 N3 C15 C16 . . . . -0.1(4) ?
C8 N3 C15 C14 . . . . -179.6(3) ?
C13 C14 C15 N3 . . . . 177.7(3) ?
C13 C14 C15 C16 . . . . -1.9(4) ?
C9 C10 C16 C15 . . . . 0.5(4) ?
C9 C10 C16 C11 . . . . 178.1(3) ?
N3 C15 C16 C10 . . . . 0.0(4) ?
C14 C15 C16 C10 . . . . 179.5(3) ?
N3 C15 C16 C11 . . . . -177.7(3) ?
C14 C15 C16 C11 . . . . 1.8(4) ?
C12 C11 C16 C10 . . . . -178.8(3) ?
C12 C11 C16 C15 . . . . -1.2(4) ?
C6 N2 C17 O3 . . . . 12.3(5) ?
S1 N2 C17 O3 . . . . -171.1(2) ?
C6 N2 C17 C18 . . . . -166.5(3) ?
S1 N2 C17 C18 . . . . 10.1(4) ?
C25 N4 C18 C19 . . . . 1.7(5) ?
C25 N4 C18 C17 . . . . -180.0(3) ?
O3 C17 C18 N4 . . . . 173.6(3) ?
N2 C17 C18 N4 . . . . -7.6(4) ?
O3 C17 C18 C19 . . . . -7.8(5) ?
N2 C17 C18 C19 . . . . 171.0(3) ?
N4 C18 C19 C20 . . . . 0.6(5) ?
C17 C18 C19 C20 . . . . -177.8(3) ?
C18 C19 C20 C26 . . . . -2.2(5) ?
C26 C21 C22 C23 . . . . -0.6(5) ?
C21 C22 C23 C24 . . . . 0.8(5) ?
C22 C23 C24 C25 . . . . -0.5(5) ?
C18 N4 C25 C24 . . . . 178.9(3) ?
C18 N4 C25 C26 . . . . -2.2(4) ?
C23 C24 C25 N4 . . . . 179.0(3) ?
C23 C24 C25 C26 . . . . 0.0(5) ?
C19 C20 C26 C21 . . . . -179.1(3) ?
C19 C20 C26 C25 . . . . 1.7(5) ?
C22 C21 C26 C20 . . . . -179.1(3) ?
C22 C21 C26 C25 . . . . 0.1(5) ?
N4 C25 C26 C20 . . . . 0.5(5) ?
C24 C25 C26 C20 . . . . 179.5(3) ?
N4 C25 C26 C21 . . . . -178.7(3) ?
C24 C25 C26 C21 . . . . 0.2(4) ?
