#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/59/2205915.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_2205915
loop_
_publ_author_name
'Luping Lv'
'Guan-Xiang Zhong'
'Wei-Xiao Hu'
'Wei Zhou'
'Hai-Bo Shi'
_publ_section_title
3,6-Dipropyl-N,N'-di-o-tolyl-1,2,4,5-tetrazine-1,4-dicarboxamide
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1622
_journal_page_last               o1623
_journal_paper_doi               10.1107/S1600536805013930
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H30 N6 O2'
_chemical_formula_moiety         'C24 H30 N6 O2'
_chemical_formula_sum            'C24 H30 N6 O2'
_chemical_formula_weight         434.54
_chemical_name_systematic
;
3,6-Dipropyl-N,N'-di-o-tolyl-1,2,4,5-tetrazine-1,4-dicarboxamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.083(3)
_cell_length_b                   7.784(3)
_cell_length_c                   24.461(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.87
_cell_measurement_theta_min      9.73
_cell_volume                     4585(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD (McArdle, 2000)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4874
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9654
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0674
_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)+(0.0885P)²+14.4993P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2610
_reflns_number_gt                2511
_reflns_number_total             4117
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6504.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205915
_cod_database_fobs_code          2205915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_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_type_symbol
O1 -0.02545(15) 0.4240(5) 0.11624(14) 0.0573(11) Uani d . 1 O
O2 0.13681(15) 0.2040(6) 0.22374(15) 0.0626(11) Uani d . 1 O
N1 0.06724(18) 0.4712(6) 0.13030(17) 0.0466(11) Uani d D 1 N
H1 0.0897(16) 0.499(6) 0.1562(14) 0.040(14) Uiso d D 1 H
N2 0.00469(16) 0.5231(5) 0.19906(15) 0.0413(10) Uani d . 1 N
N3 0.05230(16) 0.5824(5) 0.22871(16) 0.0405(10) Uani d . 1 N
N4 0.12226(18) 0.1896(6) 0.31557(18) 0.0474(11) Uani d D 1 N
H4A 0.0953(16) 0.176(8) 0.3387(17) 0.060(18) Uiso d D 1 H
N5 0.05256(16) 0.1182(5) 0.25413(16) 0.0409(10) Uani d . 1 N
N6 0.02372(17) 0.0613(5) 0.30137(15) 0.0420(10) Uani d . 1 N
C1 0.1842(2) 0.4553(10) 0.1262(3) 0.0717(19) Uani d . 1 C
H1A 0.1781 0.5749 0.1372 0.108 Uiso calc R 1 H
H1B 0.2232 0.4395 0.1165 0.108 Uiso calc R 1 H
H1C 0.1751 0.3788 0.1567 0.108 Uiso calc R 1 H
C2 0.1478(2) 0.4137(7) 0.0779(2) 0.0485(13) Uani d . 1 C
C3 0.1719(3) 0.3648(9) 0.0290(3) 0.0714(19) Uani d . 1 C
H3 0.2104 0.3595 0.0269 0.086 Uiso calc R 1 H
C4 0.1402(3) 0.3239(10) -0.0164(3) 0.080(2) Uani d . 1 C
H4 0.1571 0.2901 -0.0487 0.096 Uiso calc R 1 H
C5 0.0838(3) 0.3337(9) -0.0135(3) 0.0740(19) Uani d . 1 C
H5 0.0622 0.3092 -0.0443 0.089 Uiso calc R 1 H
C6 0.0584(3) 0.3796(8) 0.0346(2) 0.0601(16) Uani d . 1 C
H6 0.0199 0.3843 0.0363 0.072 Uiso calc R 1 H
C7 0.0906(2) 0.4190(6) 0.08058(19) 0.0435(13) Uani d . 1 C
C8 0.0135(2) 0.4708(6) 0.1449(2) 0.0411(12) Uani d . 1 C
C9 0.0462(2) 0.5749(6) 0.28026(19) 0.0386(12) Uani d . 1 C
C10 0.09181(19) 0.6420(7) 0.3164(2) 0.0421(12) Uani d . 1 C
H10A 0.1052 0.5492 0.3395 0.051 Uiso calc R 1 H
H10B 0.0767 0.7301 0.3400 0.051 Uiso calc R 1 H
C11 0.1402(2) 0.7165(8) 0.2857(2) 0.0503(14) Uani d . 1 C
H11A 0.1271 0.8085 0.2621 0.060 Uiso calc R 1 H
H11B 0.1563 0.6282 0.2628 0.060 Uiso calc R 1 H
C12 0.1850(2) 0.7864(8) 0.3249(2) 0.0634(17) Uani d . 1 C
H12A 0.1682 0.8697 0.3498 0.095 Uiso calc R 1 H
H12B 0.2142 0.8427 0.3039 0.095 Uiso calc R 1 H
H12C 0.2011 0.6914 0.3461 0.095 Uiso calc R 1 H
C21 0.1330(2) 0.1928(10) 0.4316(2) 0.0711(18) Uani d . 1 C
H21A 0.1002 0.2669 0.4290 0.107 Uiso calc R 1 H
H21B 0.1470 0.1915 0.4694 0.107 Uiso calc R 1 H
H21C 0.1229 0.0758 0.4204 0.107 Uiso calc R 1 H
C22 0.1775(2) 0.2609(7) 0.3943(2) 0.0502(14) Uani d . 1 C
C23 0.2253(3) 0.3345(9) 0.4171(3) 0.0663(17) Uani d . 1 C
H23 0.2291 0.3413 0.4549 0.080 Uiso calc R 1 H
C24 0.2670(2) 0.3974(9) 0.3847(3) 0.073(2) Uani d . 1 C
H24 0.2986 0.4460 0.4004 0.088 Uiso calc R 1 H
C25 0.2615(2) 0.3877(8) 0.3290(3) 0.0642(17) Uani d . 1 C
H25 0.2897 0.4292 0.3070 0.077 Uiso calc R 1 H
C26 0.2150(2) 0.3177(8) 0.3056(2) 0.0556(15) Uani d . 1 C
H26 0.2119 0.3115 0.2677 0.067 Uiso calc R 1 H
C27 0.1724(2) 0.2558(6) 0.3377(2) 0.0419(12) Uani d . 1 C
C28 0.1075(2) 0.1712(7) 0.2623(2) 0.0420(12) Uani d . 1 C
C29 -0.0291(2) 0.0688(6) 0.29622(19) 0.0394(12) Uani d . 1 C
C30 -0.0635(2) 0.0089(7) 0.3437(2) 0.0453(13) Uani d . 1 C
H30A -0.0875 0.1024 0.3548 0.054 Uiso calc R 1 H
H30B -0.0870 -0.0848 0.3315 0.054 Uiso calc R 1 H
C31 -0.0307(2) -0.0499(8) 0.3925(2) 0.0569(15) Uani d . 1 C
H31A -0.0060 0.0415 0.4043 0.068 Uiso calc R 1 H
H31B -0.0081 -0.1479 0.3824 0.068 Uiso calc R 1 H
C32 -0.0683(3) -0.0997(9) 0.4393(2) 0.0663(17) Uani d . 1 C
H32A -0.0930 -0.0036 0.4478 0.099 Uiso calc R 1 H
H32B -0.0456 -0.1277 0.4716 0.099 Uiso calc R 1 H
H32C -0.0905 -0.2001 0.4287 0.099 Uiso calc R 1 H
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'
O O 0.0106 0.0060 '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'
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
C8 N1 C7 . . 128.6(4) ?
C8 N1 H1 . . 114(3) ?
C7 N1 H1 . . 117(3) ?
C9 N2 C8 6_556 . 124.8(4) ?
C9 N2 N3 6_556 . 115.3(4) yes
C8 N2 N3 . . 116.4(4) ?
C9 N3 N2 . . 112.8(4) yes
C28 N4 C27 . . 128.4(4) ?
C28 N4 H4A . . 115(4) ?
C27 N4 H4A . . 116(4) ?
C28 N5 C29 . 6_556 125.2(4) ?
C28 N5 N6 . . 116.4(4) ?
C29 N5 N6 6_556 . 115.6(4) yes
C29 N6 N5 . . 113.6(4) yes
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C7 C2 C3 . . 118.5(5) ?
C7 C2 C1 . . 122.0(5) ?
C3 C2 C1 . . 119.5(5) ?
C4 C3 C2 . . 121.7(6) ?
C4 C3 H3 . . 119.2 ?
C2 C3 H3 . . 119.2 ?
C5 C4 C3 . . 119.2(6) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C4 C5 C6 . . 120.8(6) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C5 C6 C7 . . 119.9(6) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C2 C7 C6 . . 120.0(5) ?
C2 C7 N1 . . 117.3(5) ?
C6 C7 N1 . . 122.6(5) ?
O1 C8 N1 . . 125.6(5) ?
O1 C8 N2 . . 120.4(5) ?
N1 C8 N2 . . 114.0(4) ?
N3 C9 N2 . 6_556 119.1(4) yes
N3 C9 C10 . . 118.4(4) ?
N2 C9 C10 6_556 . 122.0(4) ?
C9 C10 C11 . . 114.0(4) ?
C9 C10 H10A . . 108.7 ?
C11 C10 H10A . . 108.7 ?
C9 C10 H10B . . 108.7 ?
C11 C10 H10B . . 108.7 ?
H10A C10 H10B . . 107.6 ?
C10 C11 C12 . . 111.5(4) ?
C10 C11 H11A . . 109.3 ?
C12 C11 H11A . . 109.3 ?
C10 C11 H11B . . 109.3 ?
C12 C11 H11B . . 109.3 ?
H11A C11 H11B . . 108.0 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C22 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C22 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C27 C22 C23 . . 118.1(5) ?
C27 C22 C21 . . 122.4(5) ?
C23 C22 C21 . . 119.5(5) ?
C24 C23 C22 . . 121.4(6) ?
C24 C23 H23 . . 119.3 ?
C22 C23 H23 . . 119.3 ?
C25 C24 C23 . . 119.4(6) ?
C25 C24 H24 . . 120.3 ?
C23 C24 H24 . . 120.3 ?
C26 C25 C24 . . 120.6(6) ?
C26 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C25 C26 C27 . . 120.6(6) ?
C25 C26 H26 . . 119.7 ?
C27 C26 H26 . . 119.7 ?
C26 C27 C22 . . 119.8(5) ?
C26 C27 N4 . . 122.9(5) ?
C22 C27 N4 . . 117.2(5) ?
O2 C28 N4 . . 125.3(5) ?
O2 C28 N5 . . 120.7(5) ?
N4 C28 N5 . . 114.0(4) ?
N6 C29 N5 . 6_556 119.2(4) yes
N6 C29 C30 . . 117.7(4) ?
N5 C29 C30 6_556 . 122.9(4) ?
C31 C30 C29 . . 114.9(4) ?
C31 C30 H30A . . 108.5 ?
C29 C30 H30A . . 108.5 ?
C31 C30 H30B . . 108.5 ?
C29 C30 H30B . . 108.5 ?
H30A C30 H30B . . 107.5 ?
C30 C31 C32 . . 111.5(5) ?
C30 C31 H31A . . 109.3 ?
C32 C31 H31A . . 109.3 ?
C30 C31 H31B . . 109.3 ?
C32 C31 H31B . . 109.3 ?
H31A C31 H31B . . 108.0 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
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
O1 C8 . 1.220(6) ?
O2 C28 . 1.213(6) ?
N1 C8 . 1.348(6) ?
N1 C7 . 1.406(6) ?
N1 H1 . 0.855(19) ?
N2 C9 6_556 1.391(6) yes
N2 C8 . 1.403(6) ?
N2 N3 . 1.426(5) yes
N3 C9 . 1.273(6) yes
N4 C28 . 1.354(6) ?
N4 C27 . 1.415(6) ?
N4 H4A . 0.872(19) ?
N5 C28 . 1.397(6) ?
N5 C29 6_556 1.402(6) yes
N5 N6 . 1.426(5) yes
N6 C29 . 1.279(6) yes
C1 C2 . 1.498(8) ?
C1 H1A . 0.9801 ?
C1 H1B . 0.9801 ?
C1 H1C . 0.9801 ?
C2 C7 . 1.382(7) ?
C2 C3 . 1.388(8) ?
C3 C4 . 1.378(9) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.363(9) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.379(8) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.391(7) ?
C6 H6 . 0.9300 ?
C9 N2 6_556 1.391(6) ?
C9 C10 . 1.495(7) ?
C10 C11 . 1.510(7) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.534(7) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9801 ?
C12 H12B . 0.9801 ?
C12 H12C . 0.9801 ?
C21 C22 . 1.511(8) ?
C21 H21A . 0.9801 ?
C21 H21B . 0.9801 ?
C21 H21C . 0.9801 ?
C22 C27 . 1.389(7) ?
C22 C23 . 1.396(8) ?
C23 C24 . 1.376(9) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.367(9) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.364(8) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.387(7) ?
C26 H26 . 0.9300 ?
C29 N5 6_556 1.402(6) ?
C29 C30 . 1.508(7) ?
C30 C31 . 1.493(7) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.519(7) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 H32A . 0.9801 ?
C32 H32B . 0.9801 ?
C32 H32C . 0.9801 ?
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_4
_geom_torsion
_geom_torsion_publ_flag
C9 N2 N3 C9 6_556 . 41.4(5) yes
C8 N2 N3 C9 . . -158.8(4) ?
C28 N5 N6 C29 . . 158.2(4) ?
C29 N5 N6 C29 6_556 . -39.7(5) yes
C7 C2 C3 C4 . . 0.8(9) ?
C1 C2 C3 C4 . . 179.5(6) ?
C2 C3 C4 C5 . . 0.8(11) ?
C3 C4 C5 C6 . . -1.6(11) ?
C4 C5 C6 C7 . . 0.9(10) ?
C3 C2 C7 C6 . . -1.5(8) ?
C1 C2 C7 C6 . . 179.8(5) ?
C3 C2 C7 N1 . . -179.1(5) ?
C1 C2 C7 N1 . . 2.2(8) ?
C5 C6 C7 C2 . . 0.7(9) ?
C5 C6 C7 N1 . . 178.2(6) ?
C8 N1 C7 C2 . . -172.8(5) ?
C8 N1 C7 C6 . . 9.6(8) ?
C7 N1 C8 O1 . . -0.5(9) ?
C7 N1 C8 N2 . . 176.7(5) ?
C9 N2 C8 O1 6_556 . -19.7(7) ?
N3 N2 C8 O1 . . -177.4(5) ?
C9 N2 C8 N1 6_556 . 163.0(5) ?
N3 N2 C8 N1 . . 5.2(6) ?
N2 N3 C9 N2 . 6_556 -3.9(6) yes
N2 N3 C9 C10 . . -176.8(4) ?
N3 C9 C10 C11 . . 1.5(7) ?
N2 C9 C10 C11 6_556 . -171.2(4) ?
C9 C10 C11 C12 . . 178.8(5) ?
C27 C22 C23 C24 . . -1.4(9) ?
C21 C22 C23 C24 . . 179.7(6) ?
C22 C23 C24 C25 . . 0.1(10) ?
C23 C24 C25 C26 . . 0.5(10) ?
C24 C25 C26 C27 . . 0.3(9) ?
C25 C26 C27 C22 . . -1.6(8) ?
C25 C26 C27 N4 . . 176.9(5) ?
C23 C22 C27 C26 . . 2.1(8) ?
C21 C22 C27 C26 . . -179.0(5) ?
C23 C22 C27 N4 . . -176.5(5) ?
C21 C22 C27 N4 . . 2.4(8) ?
C28 N4 C27 C26 . . 1.6(8) ?
C28 N4 C27 C22 . . -179.8(5) ?
C27 N4 C28 O2 . . 2.9(9) ?
C27 N4 C28 N5 . . -173.6(5) ?
C29 N5 C28 O2 6_556 . 11.9(8) ?
N6 N5 C28 O2 . . 172.1(5) ?
C29 N5 C28 N4 6_556 . -171.4(5) ?
N6 N5 C28 N4 . . -11.2(6) ?
N5 N6 C29 N5 . 6_556 4.2(6) yes
N5 N6 C29 C30 . . 179.2(4) ?
N6 C29 C30 C31 . . 1.2(7) ?
N5 C29 C30 C31 6_556 . 175.9(5) ?
C29 C30 C31 C32 . . 177.3(5) ?
