#------------------------------------------------------------------------------
#$Date: 2015-07-08 06:40:26 +0300 (Wed, 08 Jul 2015) $
#$Revision: 140985 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/00/2020025.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_2020025
loop_
_publ_author_name
'Setifi, Fatima'
'Geiger, David K.'
'Abdul Razak, Ibrahim'
'Setifi, Zouaoui'
_publ_section_title
;
 Multiple N---H···NC, C---H···NC
 and nitrile···π interactions in
 4,4'-bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide):
 structure determination and DFT calculations of
 anion···π cation interaction energies
;
_journal_coeditor_code           LY3016
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615012437
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H10 N2 2+, 2C9 H5 N4 O -'
_chemical_formula_moiety         'C10 H10 N2 2+, 2(C9 H5 N4 O -)'
_chemical_formula_sum            'C28 H20 N10 O2'
_chemical_formula_weight         528.54
_chemical_name_systematic
;
4,4'-Bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 117.882(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.847(3)
_cell_length_b                   7.3242(5)
_cell_length_c                   22.995(2)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    294.(2)
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.57
_cell_volume                     5336.5(8)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43525
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5675
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0581P)²+2.1115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                4345
_reflns_number_total             5675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ly3016sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5336.5(7)
_cod_database_code               2020025
loop_
_space_group_symop_operation_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_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.39236(3) 0.26112(18) 0.14620(6) 0.0479(3) Uani d 1 . .
H H1N 0.3644(6) 0.262(3) 0.1202(8) 0.072(5) Uiso d 1 . .
C C1 0.47684(3) 0.26421(18) 0.22777(6) 0.0350(3) Uani d 1 . .
C C2 0.44919(4) 0.2021(2) 0.25006(6) 0.0432(3) Uani d 1 . .
H H2 0.4594 0.1622 0.2932 0.052 Uiso calc 1 . .
C C3 0.40668(4) 0.2003(2) 0.20775(7) 0.0489(3) Uani d 1 . .
H H3 0.3879 0.1569 0.2219 0.059 Uiso calc 1 . .
C C4 0.41790(4) 0.3222(2) 0.12341(7) 0.0504(4) Uani d 1 . .
H H4 0.4068 0.3633 0.0802 0.06 Uiso calc 1 . .
C C5 0.46072(4) 0.3247(2) 0.16351(6) 0.0438(3) Uani d 1 . .
H H5 0.4787 0.3666 0.1476 0.053 Uiso calc 1 . .
C C12 0.23510(4) 0.1210(2) 0.11054(6) 0.0408(3) Uani d 1 . .
C C14 0.19944(4) 0.1468(2) 0.04822(7) 0.0479(3) Uani d 1 . .
N N14 0.17222(4) 0.1710(3) -0.00318(6) 0.0723(5) Uani d 1 . .
C C13 0.27414(4) 0.1754(2) 0.11506(6) 0.0473(3) Uani d 1 . .
N N13 0.30549(4) 0.2211(2) 0.11787(7) 0.0714(4) Uani d 1 . .
C C15 0.26439(4) 0.0254(2) 0.22702(6) 0.0421(3) Uani d 1 . .
C C16 0.30440(4) -0.0233(2) 0.23446(6) 0.0465(3) Uani d 1 . .
N N16 0.33704(4) -0.0641(2) 0.24128(7) 0.0714(4) Uani d 1 . .
C C17 0.26144(5) 0.0367(2) 0.28630(8) 0.0581(4) Uani d 1 . .
N N17 0.26052(6) 0.0491(3) 0.33501(8) 0.0944(6) Uani d 1 . .
C C11 0.23075(4) 0.06977(18) 0.16553(6) 0.0403(3) Uani d 1 . .
O O1 0.19095(3) 0.07276(15) 0.15625(5) 0.0546(3) Uani d 1 . .
C C18 0.17319(11) -0.1040(5) 0.1640(2) 0.0632(9) Uani d 0.5 B .
H H18A 0.1643 -0.1775 0.1247 0.076 Uiso calc 0.5 A 1
H H18B 0.1945 -0.1713 0.201 0.076 Uiso calc 0.5 A 1
C C19 0.1382(3) -0.0669(12) 0.1750(5) 0.100(3) Uani d 0.5 B 1
H H19A 0.1158 -0.0142 0.136 0.15 Uiso calc 0.5 B 1
H H19B 0.1464 0.0171 0.211 0.15 Uiso calc 0.5 B 1
H H19C 0.1285 -0.1785 0.1853 0.15 Uiso calc 0.5 B 1
C C98 0.17832(8) -0.0259(5) 0.20030(14) 0.0437(6) Uani d 0.5 C 2
H H98A 0.1746 0.0587 0.2296 0.052 Uiso calc 0.5 C 2
H H98B 0.1997 -0.1147 0.2266 0.052 Uiso calc 0.5 C 2
C C99 0.1376(2) -0.1192(11) 0.1565(3) 0.079(2) Uani d 0.5 C 2
H H99A 0.1169 -0.0297 0.1306 0.118 Uiso calc 0.5 C 2
H H99B 0.1279 -0.1856 0.1828 0.118 Uiso calc 0.5 C 2
H H99C 0.1419 -0.2023 0.1278 0.118 Uiso calc 0.5 C 2
N N2 0.35863(4) 0.2175(2) 0.59825(7) 0.0624(4) Uani d 1 . .
H H2N 0.3878(7) 0.207(3) 0.6231(9) 0.090(6) Uiso d 1 . .
C C6 0.27328(4) 0.24283(19) 0.52094(6) 0.0395(3) Uani d 1 . .
C C7 0.29878(5) 0.1636(3) 0.49753(8) 0.0623(4) Uani d 1 . .
H H7 0.2869 0.1178 0.4549 0.075 Uiso calc 1 . .
C C8 0.34157(5) 0.1528(3) 0.53748(10) 0.0730(5) Uani d 1 . .
H H8 0.3587 0.0998 0.5217 0.088 Uiso calc 1 . .
C C9 0.33554(5) 0.2927(3) 0.62248(8) 0.0637(4) Uani d 1 . .
H H9 0.3484 0.3361 0.6655 0.076 Uiso calc 1 . .
C C10 0.29267(4) 0.3074(3) 0.58464(7) 0.0560(4) Uani d 1 . .
H H10 0.2766 0.3613 0.6021 0.067 Uiso calc 1 . .
C C24 0.51345(4) 0.24485(19) 0.63901(6) 0.0406(3) Uani d 1 . .
C C25 0.54863(4) 0.2921(2) 0.69981(6) 0.0478(3) Uani d 1 . .
N N25 0.57600(4) 0.3322(3) 0.74944(6) 0.0709(4) Uani d 1 . .
C C26 0.47656(4) 0.1872(2) 0.64116(6) 0.0443(3) Uani d 1 . .
N N26 0.44643(4) 0.1377(2) 0.64208(6) 0.0604(4) Uani d 1 . .
C C21 0.47761(4) 0.28746(19) 0.51818(6) 0.0406(3) Uani d 1 . .
C C23 0.43870(4) 0.3447(2) 0.51339(6) 0.0470(3) Uani d 1 . .
N N23 0.40708(4) 0.3916(2) 0.50924(7) 0.0699(4) Uani d 1 . .
C C22 0.47969(4) 0.2679(2) 0.45847(7) 0.0496(3) Uani d 1 . .
N N22 0.47996(5) 0.2512(3) 0.40943(7) 0.0768(5) Uani d 1 . .
C C20 0.51365(4) 0.26385(18) 0.57812(6) 0.0383(3) Uani d 1 . .
O O2 0.54940(3) 0.26573(15) 0.57332(5) 0.0499(3) Uani d 1 . .
C C27 0.58454(4) 0.1482(2) 0.61410(8) 0.0545(4) Uani d 1 . .
H H27A 0.5744 0.0354 0.6238 0.065 Uiso calc 1 . .
H H27B 0.6029 0.2085 0.6552 0.065 Uiso calc 1 . .
C C28 0.60777(5) 0.1100(3) 0.57584(10) 0.0727(5) Uani d 1 . .
H H28A 0.5894 0.0476 0.5358 0.109 Uiso calc 1 . .
H H28B 0.6319 0.0349 0.6016 0.109 Uiso calc 1 . .
H H28C 0.6169 0.223 0.5655 0.109 Uiso calc 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 N1 C3 . . 122.43(12) ?
C4 N1 H1N . . 119.9(11) ?
C3 N1 H1N . . 117.7(11) ?
C5 C1 C2 . . 119.03(11) ?
C5 C1 C1 . 2_655 120.56(13) ?
C2 C1 C1 . 2_655 120.40(13) ?
C3 C2 C1 . . 119.29(12) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
N1 C3 C2 . . 119.81(12) ?
N1 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
N1 C4 C5 . . 120.03(12) ?
N1 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C4 C5 C1 . . 119.39(12) ?
C4 C5 H5 . . 120.3 ?
C1 C5 H5 . . 120.3 ?
C11 C12 C13 . . 122.43(11) ?
C11 C12 C14 . . 121.43(11) ?
C13 C12 C14 . . 115.54(11) ?
N14 C14 C12 . . 176.22(15) ?
N13 C13 C12 . . 178.96(16) ?
C11 C15 C16 . . 121.88(11) ?
C11 C15 C17 . . 122.72(12) ?
C16 C15 C17 . . 115.30(12) ?
N16 C16 C15 . . 179.08(16) ?
N17 C17 C15 . . 177.4(2) ?
O1 C11 C12 . . 114.39(11) ?
O1 C11 C15 . . 120.93(11) ?
C12 C11 C15 . . 124.63(11) ?
C11 O1 C98 . . 121.84(14) ?
C11 O1 C18 . . 116.72(16) ?
C19 C18 O1 . . 108.6(4) ?
C19 C18 H18A . . 110.0 ?
O1 C18 H18A . . 110.0 ?
C19 C18 H18B . . 110.0 ?
O1 C18 H18B . . 110.0 ?
H18A C18 H18B . . 108.3 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O1 C98 C99 . . 106.1(4) ?
O1 C98 H98A . . 110.5 ?
C99 C98 H98A . . 110.5 ?
O1 C98 H98B . . 110.5 ?
C99 C98 H98B . . 110.5 ?
H98A C98 H98B . . 108.7 ?
C98 C99 H99A . . 109.5 ?
C98 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C98 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
C9 N2 C8 . . 121.70(14) ?
C9 N2 H2N . . 121.5(12) ?
C8 N2 H2N . . 116.8(12) ?
C10 C6 C7 . . 117.37(13) ?
C10 C6 C6 . 7_556 121.23(15) ?
C7 C6 C6 . 7_556 121.40(15) ?
C8 C7 C6 . . 119.82(15) ?
C8 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
N2 C8 C7 . . 120.40(16) ?
N2 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
N2 C9 C10 . . 120.31(15) ?
N2 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C9 C10 C6 . . 120.40(15) ?
C9 C10 H10 . . 119.8 ?
C6 C10 H10 . . 119.8 ?
C20 C24 C26 . . 120.28(11) ?
C20 C24 C25 . . 122.63(12) ?
C26 C24 C25 . . 116.99(11) ?
N25 C25 C24 . . 177.71(16) ?
N26 C26 C24 . . 178.72(17) ?
C20 C21 C23 . . 122.74(11) ?
C20 C21 C22 . . 120.17(12) ?
C23 C21 C22 . . 116.91(11) ?
N23 C23 C21 . . 179.67(17) ?
N22 C22 C21 . . 177.74(16) ?
O2 C20 C21 . . 113.52(11) ?
O2 C20 C24 . . 122.20(11) ?
C21 C20 C24 . . 124.25(11) ?
C20 O2 C27 . . 121.14(11) ?
O2 C27 C28 . . 106.58(13) ?
O2 C27 H27A . . 110.4 ?
C28 C27 H27A . . 110.4 ?
O2 C27 H27B . . 110.4 ?
C28 C27 H27B . . 110.4 ?
H27A C27 H27B . . 108.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
<i>Cg</i>(N1) N26 C26 6_555 6_555 124.49(11) y
<i>Cg</i>(N1) N25 C25 6_565 6_565 116.23(12) y
<i>Cg</i>(N2) N14 C14 7_555 7_555 92.98(13) y
<i>Cg</i>(N2) N13 C13 7_555 7_555 89.46(13) y
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
N1 C4 . 1.3273(18) ?
N1 C3 . 1.3363(18) ?
N1 H1N . 0.896(18) ?
C1 C5 . 1.3837(17) ?
C1 C2 . 1.3886(17) ?
C1 C1 2_655 1.488(2) ?
C2 C3 . 1.3720(18) ?
C2 H2 . 0.93 ?
C3 H3 . 0.93 ?
C4 C5 . 1.3722(17) ?
C4 H4 . 0.93 ?
C5 H5 . 0.93 ?
C12 C11 . 1.3959(18) ?
C12 C13 . 1.4113(17) y
C12 C14 . 1.4179(17) y
C14 N14 . 1.1409(17) y
C13 N13 . 1.1452(18) y
C15 C11 . 1.4015(18) ?
C15 C16 . 1.4087(18) y
C15 C17 . 1.4181(19) y
C16 N16 . 1.1451(17) y
C17 N17 . 1.140(2) y
C11 O1 . 1.3403(14) ?
O1 C98 . 1.477(3) ?
O1 C18 . 1.490(3) ?
C18 C19 . 1.417(8) ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C98 C99 . 1.496(7) ?
C98 H98A . 0.97 ?
C98 H98B . 0.97 ?
C99 H99A . 0.96 ?
C99 H99B . 0.96 ?
C99 H99C . 0.96 ?
N2 C9 . 1.315(2) ?
N2 C8 . 1.324(2) ?
N2 H2N . 0.93(2) ?
C6 C10 . 1.3786(19) ?
C6 C7 . 1.387(2) ?
C6 C6 7_556 1.490(2) ?
C7 C8 . 1.373(2) ?
C7 H7 . 0.93 ?
C8 H8 . 0.93 ?
C9 C10 . 1.371(2) ?
C9 H9 . 0.93 ?
C10 H10 . 0.93 ?
C24 C20 . 1.4103(17) ?
C24 C26 . 1.4112(18) y
C24 C25 . 1.4199(18) y
C25 N25 . 1.1417(18) y
C26 N26 . 1.1489(17) y
C21 C20 . 1.3903(17) ?
C21 C23 . 1.4104(18) y
C21 C22 . 1.4167(18) y
C23 N23 . 1.1449(18) y
C22 N22 . 1.1391(18) y
C20 O2 . 1.3369(15) ?
O2 C27 . 1.4499(17) ?
C27 C28 . 1.494(2) ?
C27 H27A . 0.97 ?
C27 H27B . 0.97 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N26 <i>Cg</i>(N1) 3.1950(15) 6_555 1_555 y
N25 <i>Cg</i>(N1) 3.4155(17) 6_565 2_655 y
N14 <i>Cg</i>(N2) 3.5788(19) 7_555 1_555 y
N13 <i>Cg</i>(N2) 3.6500(19) 7_555 7_556 y
C12 N17 3.353(2) . 4_555 y
C13 N17 3.419(3) . 4_555 y
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
N1 H1N N14 7 0.896(18) 2.429(17) 3.0498(17) 126.6(14)
N1 H1N N13 . 0.896(18) 2.107(18) 2.8826(17) 144.2(15)
C2 H2 N22 . 0.93 2.5 3.3157(18) 146.1
C3 H3 N16 . 0.93 2.63 3.518(2) 160.6
C4 H4 N14 7 0.93 2.55 3.1190(18) 119.4
C4 H4 N23 6_565 0.93 2.43 3.238(2) 145.3
C5 H5 N22 2_655 0.93 2.54 3.311(2) 140.6
C98 H98B N17 . 0.97 2.71 3.169(3) 109.8
N2 H2N N26 . 0.93(2) 2.00(2) 2.8803(18) 156.5(17)
C7 H7 N17 . 0.93 2.51 3.429(2) 169.0
C9 H9 N25 2_656 0.93 2.49 3.175(2) 130.2
C10 H10 N17 7_556 0.93 2.47 3.384(2) 167.9
C27 H27B N16 5_656 0.97 2.57 3.2555(19) 127.4
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_site_symmetry_1
_geom_torsion
C5 C1 C2 C3 . 0.7(2)
C1 C1 C2 C3 2_655 -178.79(11)
C4 N1 C3 C2 . 0.9(2)
C1 C2 C3 N1 . -1.2(2)
C3 N1 C4 C5 . -0.1(2)
N1 C4 C5 C1 . -0.4(2)
C2 C1 C5 C4 . 0.1(2)
C1 C1 C5 C4 2_655 179.60(11)
C13 C12 C11 O1 . 161.87(14)
C14 C12 C11 O1 . -8.8(2)
C13 C12 C11 C15 . -15.5(2)
C14 C12 C11 C15 . 173.81(14)
C16 C15 C11 O1 . 163.81(13)
C17 C15 C11 O1 . -20.1(2)
C16 C15 C11 C12 . -19.0(2)
C17 C15 C11 C12 . 157.18(15)
C12 C11 O1 C98 . 161.72(19)
C15 C11 O1 C98 . -20.8(2)
C12 C11 O1 C18 . 118.8(2)
C15 C11 O1 C18 . -63.7(3)
C11 O1 C18 C19 . 160.3(4)
C11 O1 C98 C99 . -135.7(4)
C18 O1 C98 C99 . -42.2(4)
C10 C6 C7 C8 . -0.3(3)
C6 C6 C7 C8 7_556 179.94(18)
C9 N2 C8 C7 . 0.3(3)
C6 C7 C8 N2 . 0.1(3)
C8 N2 C9 C10 . -0.5(3)
N2 C9 C10 C6 . 0.3(3)
C7 C6 C10 C9 . 0.1(2)
C6 C6 C10 C9 7_556 179.86(17)
C23 C21 C20 O2 . -160.23(13)
C22 C21 C20 O2 . 14.79(19)
C23 C21 C20 C24 . 18.0(2)
C22 C21 C20 C24 . -166.99(14)
C26 C24 C20 O2 . -160.23(13)
C25 C24 C20 O2 . 23.6(2)
C26 C24 C20 C21 . 21.7(2)
C25 C24 C20 C21 . -154.43(14)
C21 C20 O2 C27 . -143.64(13)
C24 C20 O2 C27 . 38.10(19)
C20 O2 C27 C28 . 151.24(13)

_cod_database_fobs_code 2020025
