#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/75/2017593.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_2017593
loop_
_publ_author_name
'Vega, Araceli'
'Zarate, Maria'
'Tlahuext, Hugo'
'Höpfl, Herbert'
_publ_section_title
;
 Benzene-1,4-diboronic acid--4,4'-bipyridine--water (1/2/2)
;
_journal_coeditor_code           DN3139
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o219
_journal_page_last               o221
_journal_paper_doi               10.1107/S0108270110009121
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H8 B2 O4, 2C10 H8 N2, 2H2 O'
_chemical_formula_moiety         'C6 H8 B2 O4, 2(C10 H8 N2), 2(H2 O)'
_chemical_formula_sum            'C26 H28 B2 N4 O6'
_chemical_formula_weight         514.14
_chemical_melting_point          573
_chemical_name_systematic
;
Benzene-1,4-diboronic acid--4,4'-bipyridine--water (1/2/2)
;
_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                98.825(2)
_cell_angle_beta                 90.804(2)
_cell_angle_gamma                98.000(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8262(9)
_cell_length_b                   10.1914(13)
_cell_length_c                   18.834(2)
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.19
_cell_volume                     1281.3(3)
_computing_cell_refinement       'SAINT-Plus NT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus NT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
PLATON (Spek, 2009) and and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL-NT (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-NT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12443
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.9598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0477
_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)+(0.0630P)²+0.3560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3542
_reflns_number_total             4495
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn3139.cif
_cod_data_source_block           1
_cod_database_code               2017593
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
O O1 1.00366(17) 0.36258(11) 0.09145(7) 0.0243(3) Uani d . 1 . .
H H1' 0.9670 0.4355 0.1092 0.036 Uiso d R 1 . .
O O2 0.66707(17) 0.26441(11) 0.05601(6) 0.0210(3) Uani d . 1 . .
H H2' 0.6160 0.3320 0.0738 0.031 Uiso d R 1 . .
C C1 0.9372(2) 0.12387(16) 0.02925(9) 0.0161(4) Uani d . 1 . .
C C2 1.1378(2) 0.10909(17) 0.02768(9) 0.0163(4) Uani d . 1 . .
H H2 1.2344 0.1831 0.0465 0.020 Uiso calc R 1 . .
C C3 1.1974(2) -0.01181(17) -0.00092(9) 0.0164(4) Uani d . 1 . .
H H3 1.3348 -0.0186 -0.0012 0.020 Uiso calc R 1 . .
B B1 0.8643(3) 0.2613(2) 0.06120(10) 0.0174(4) Uani d . 1 . .
O O3 0.52342(17) 0.64073(11) 0.41006(7) 0.0241(3) Uani d . 1 . .
H H3' 0.5620 0.5694 0.3909 0.036 Uiso d R 1 . .
O O4 0.85741(17) 0.75050(11) 0.44009(6) 0.0211(3) Uani d . 1 . .
H H4' 0.9070 0.6810 0.4249 0.032 Uiso d R 1 . .
C C14 0.5747(2) 0.88023(16) 0.47058(9) 0.0158(4) Uani d . 1 . .
C C15 0.7004(2) 0.99541(16) 0.50211(9) 0.0158(4) Uani d . 1 . .
H H15 0.8391 0.9936 0.5040 0.019 Uiso calc R 1 . .
C C16 0.6283(3) 1.11195(16) 0.53061(9) 0.0164(4) Uani d . 1 . .
H H16 0.7185 1.1882 0.5514 0.020 Uiso calc R 1 . .
B B2 0.6583(3) 0.74744(19) 0.43810(10) 0.0157(4) Uani d . 1 . .
N N1 0.9408(2) 0.60492(14) 0.15777(8) 0.0205(4) Uani d . 1 . .
N N2 1.0640(2) 1.28044(14) 0.33608(8) 0.0209(4) Uani d . 1 . .
C C4 0.9229(3) 0.70721(17) 0.12212(10) 0.0204(4) Uani d . 1 . .
H H4 0.8899 0.6874 0.0721 0.024 Uiso calc R 1 . .
C C5 0.9499(2) 0.84017(17) 0.15457(9) 0.0176(4) Uani d . 1 . .
H H5 0.9357 0.9092 0.1270 0.021 Uiso calc R 1 . .
C C6 0.9981(2) 0.87203(16) 0.22768(9) 0.0157(4) Uani d . 1 . .
C C7 1.0187(2) 0.76538(17) 0.26469(9) 0.0182(4) Uani d . 1 . .
H H7 1.0525 0.7820 0.3147 0.022 Uiso calc R 1 . .
C C8 0.9894(3) 0.63609(17) 0.22799(10) 0.0206(4) Uani d . 1 . .
H H8 1.0044 0.5651 0.2540 0.025 Uiso calc R 1 . .
C C9 1.0831(3) 1.25078(17) 0.26506(10) 0.0203(4) Uani d . 1 . .
H H9 1.1108 1.3229 0.2385 0.024 Uiso calc R 1 . .
C C10 1.0648(2) 1.12159(16) 0.22799(9) 0.0177(4) Uani d . 1 . .
H H10 1.0804 1.1066 0.1775 0.021 Uiso calc R 1 . .
C C11 1.0233(2) 1.01304(16) 0.26529(9) 0.0154(4) Uani d . 1 . .
C C12 1.0045(2) 1.04365(17) 0.33932(9) 0.0182(4) Uani d . 1 . .
H H12 0.9775 0.9737 0.3674 0.022 Uiso calc R 1 . .
C C13 1.0253(3) 1.17622(17) 0.37173(10) 0.0208(4) Uani d . 1 . .
H H13 1.0114 1.1945 0.4223 0.025 Uiso calc R 1 . .
N N3 0.5964(2) 0.40286(14) 0.34234(8) 0.0204(3) Uani d . 1 . .
N N4 0.4626(2) -0.27539(14) 0.16698(8) 0.0215(4) Uani d . 1 . .
C C17 0.6045(3) 0.37180(17) 0.27103(10) 0.0207(4) Uani d . 1 . .
H H17 0.6261 0.4431 0.2437 0.025 Uiso calc R 1 . .
C C18 0.5833(3) 0.24262(17) 0.23503(9) 0.0192(4) Uani d . 1 . .
H H18 0.5926 0.2264 0.1842 0.023 Uiso calc R 1 . .
C C19 0.5481(2) 0.13497(16) 0.27332(9) 0.0158(4) Uani d . 1 . .
C C20 0.5374(3) 0.16714(17) 0.34747(9) 0.0190(4) Uani d . 1 . .
H H20 0.5128 0.0980 0.3761 0.023 Uiso calc R 1 . .
C C21 0.5629(3) 0.30013(17) 0.37928(10) 0.0206(4) Uani d . 1 . .
H H21 0.5563 0.3198 0.4301 0.025 Uiso calc R 1 . .
C C22 0.4563(3) -0.17298(17) 0.13038(10) 0.0208(4) Uani d . 1 . .
H H22 0.4322 -0.1929 0.0798 0.025 Uiso calc R 1 . .
C C23 0.4830(2) -0.03972(17) 0.16235(9) 0.0190(4) Uani d . 1 . .
H H23 0.4765 0.0290 0.1339 0.023 Uiso calc R 1 . .
C C24 0.5194(2) -0.00657(16) 0.23635(9) 0.0159(4) Uani d . 1 . .
C C25 0.5261(2) -0.11381(17) 0.27413(9) 0.0181(4) Uani d . 1 . .
H H25 0.5509 -0.0973 0.3247 0.022 Uiso calc R 1 . .
C C26 0.4967(2) -0.24348(17) 0.23794(10) 0.0195(4) Uani d . 1 . .
H H26 0.5008 -0.3144 0.2651 0.023 Uiso calc R 1 . .
O O5 0.43577(19) 0.44785(12) 0.11056(7) 0.0319(4) Uani d . 1 . .
H H5A 0.3139 0.4230 0.1027 0.048 Uiso d R 1 . .
H H5B 0.4470 0.5316 0.1219 0.048 Uiso d R 1 . .
O O6 1.09092(18) 0.55994(12) 0.39151(7) 0.0281(3) Uani d . 1 . .
H H6A 1.2139 0.5790 0.3990 0.042 Uiso d R 1 . .
H H6B 1.0770 0.4757 0.3833 0.042 Uiso d R 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'
B B 0.0013 0.0007 '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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B1 O1 H1' . . 118.2 ?
B1 O2 H2' . . 122.0 ?
C3 C1 C2 2_755 . 116.85(15) ?
C3 C1 B1 2_755 . 121.04(16) ?
C2 C1 B1 . . 122.11(15) ?
C3 C2 C1 . . 120.94(15) ?
C3 C2 H2 . . 119.5 ?
C1 C2 H2 . . 119.5 ?
C2 C3 C1 . 2_755 122.21(16) ?
C2 C3 H3 . . 118.9 ?
C1 C3 H3 2_755 . 118.9 ?
O1 B1 O2 . . 126.57(17) ?
O1 B1 C1 . . 117.19(16) ?
O2 B1 C1 . . 116.24(15) ?
B2 O3 H3' . . 119.7 ?
B2 O4 H4' . . 120.1 ?
C15 C14 C16 . 2_676 116.81(15) ?
C15 C14 B2 . . 121.57(15) ?
C16 C14 B2 2_676 . 121.63(15) ?
C16 C15 C14 . . 121.88(16) ?
C16 C15 H15 . . 119.1 ?
C14 C15 H15 . . 119.1 ?
C15 C16 C14 . 2_676 121.31(15) ?
C15 C16 H16 . . 119.3 ?
C14 C16 H16 2_676 . 119.3 ?
O4 B2 O3 . . 125.82(16) ?
O4 B2 C14 . . 117.38(15) ?
O3 B2 C14 . . 116.80(15) ?
C8 N1 C4 . . 116.95(15) ?
C9 N2 C13 . . 116.38(15) ?
N1 C4 C5 . . 123.32(17) ?
N1 C4 H4 . . 118.3 ?
C5 C4 H4 . . 118.3 ?
C4 C5 C6 . . 119.56(16) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C5 C6 C7 . . 117.08(15) ?
C5 C6 C11 . . 121.50(16) ?
C7 C6 C11 . . 121.41(16) ?
C8 C7 C6 . . 119.41(16) ?
C8 C7 H7 . . 120.3 ?
C6 C7 H7 . . 120.3 ?
N1 C8 C7 . . 123.67(16) ?
N1 C8 H8 . . 118.2 ?
C7 C8 H8 . . 118.2 ?
N2 C9 C10 . . 123.92(16) ?
N2 C9 H9 . . 118.0 ?
C10 C9 H9 . . 118.0 ?
C9 C10 C11 . . 119.55(16) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C12 C11 C10 . . 116.64(15) ?
C12 C11 C6 . . 121.70(15) ?
C10 C11 C6 . . 121.66(16) ?
C13 C12 C11 . . 119.66(16) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
N2 C13 C12 . . 123.84(17) ?
N2 C13 H13 . . 118.1 ?
C12 C13 H13 . . 118.1 ?
C17 N3 C21 . . 116.73(15) ?
C26 N4 C22 . . 116.54(15) ?
N3 C17 C18 . . 123.68(16) ?
N3 C17 H17 . . 118.2 ?
C18 C17 H17 . . 118.2 ?
C17 C18 C19 . . 119.84(16) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 116.55(16) ?
C20 C19 C24 . . 121.79(16) ?
C18 C19 C24 . . 121.64(16) ?
C21 C20 C19 . . 119.68(16) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
N3 C21 C20 . . 123.51(17) ?
N3 C21 H21 . . 118.2 ?
C20 C21 H21 . . 118.2 ?
N4 C22 C23 . . 123.53(17) ?
N4 C22 H22 . . 118.2 ?
C23 C22 H22 . . 118.2 ?
C22 C23 C24 . . 119.86(17) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
C23 C24 C25 . . 116.30(16) ?
C23 C24 C19 . . 121.94(16) ?
C25 C24 C19 . . 121.76(16) ?
C26 C25 C24 . . 119.92(16) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
N4 C26 C25 . . 123.86(17) ?
N4 C26 H26 . . 118.1 ?
C25 C26 H26 . . 118.1 ?
H5A O5 H5B . . 104.8 ?
H6A O6 H6B . . 101.5 ?
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 B1 . 1.351(2) ?
O1 H1' . 0.8393 ?
O2 B1 . 1.354(2) ?
O2 H2' . 0.8412 ?
C1 C3 2_755 1.393(2) ?
C1 C2 . 1.398(2) ?
C1 B1 . 1.586(3) ?
C2 C3 . 1.384(2) ?
C2 H2 . 0.9500 ?
C3 C1 2_755 1.393(2) ?
C3 H3 . 0.9500 ?
O3 B2 . 1.357(2) ?
O3 H3' . 0.8388 ?
O4 B2 . 1.355(2) ?
O4 H4' . 0.8399 ?
C14 C15 . 1.399(2) ?
C14 C16 2_676 1.399(2) ?
C14 B2 . 1.582(2) ?
C15 C16 . 1.384(2) ?
C15 H15 . 0.9500 ?
C16 C14 2_676 1.399(2) ?
C16 H16 . 0.9500 ?
N1 C8 . 1.338(2) ?
N1 C4 . 1.342(2) ?
N2 C9 . 1.338(2) ?
N2 C13 . 1.340(2) ?
C4 C5 . 1.385(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.389(2) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.400(2) ?
C6 C11 . 1.487(2) ?
C7 C8 . 1.377(2) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C9 C10 . 1.381(2) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.398(2) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.393(2) ?
C12 C13 . 1.382(2) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
N3 C17 . 1.335(2) ?
N3 C21 . 1.339(2) ?
N4 C26 . 1.335(2) ?
N4 C22 . 1.341(2) ?
C17 C18 . 1.373(2) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.398(2) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.390(2) ?
C19 C24 . 1.488(2) ?
C20 C21 . 1.381(2) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.385(2) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.393(2) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.398(2) ?
C25 C26 . 1.377(2) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
O5 H5A . 0.8396 ?
O5 H5B . 0.8398 ?
O6 H6A . 0.8397 ?
O6 H6B . 0.8401 ?
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
O1 H1' N1 . 0.84 1.86 2.6846(18) 167.5
O2 H2' O5 . 0.84 1.89 2.7058(17) 163.8
O3 H3' N3 . 0.84 1.85 2.6753(18) 168.8
O4 H4' O6 . 0.84 1.93 2.7398(16) 162.9
O5 H5A O1 1_455 0.84 2.12 2.9574(18) 175.6
O5 H5B N4 1_565 0.84 2.01 2.8371(19) 169.6
O6 H6A O3 1_655 0.84 2.12 2.9533(17) 174.1
O6 H6B N2 1_545 0.84 2.04 2.8591(19) 164.4
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 C1 C2 C3 2_755 . . . 0.1(3) ?
B1 C1 C2 C3 . . . . -179.60(15) ?
C1 C2 C3 C1 . . . 2_755 -0.1(3) ?
C3 C1 B1 O1 2_755 . . . 176.17(15) ?
C2 C1 B1 O1 . . . . -4.2(2) ?
C3 C1 B1 O2 2_755 . . . -3.1(2) ?
C2 C1 B1 O2 . . . . 176.57(15) ?
C16 C14 C15 C16 2_676 . . . -0.2(3) ?
B2 C14 C15 C16 . . . . 179.98(15) ?
C14 C15 C16 C14 . . . 2_676 0.2(3) ?
C15 C14 B2 O4 . . . . -1.8(2) ?
C16 C14 B2 O4 2_676 . . . 178.37(15) ?
C15 C14 B2 O3 . . . . 178.74(15) ?
C16 C14 B2 O3 2_676 . . . -1.0(2) ?
C8 N1 C4 C5 . . . . -0.7(2) ?
N1 C4 C5 C6 . . . . -0.1(3) ?
C4 C5 C6 C7 . . . . 0.6(2) ?
C4 C5 C6 C11 . . . . -178.34(15) ?
C5 C6 C7 C8 . . . . -0.5(2) ?
C11 C6 C7 C8 . . . . 178.46(15) ?
C4 N1 C8 C7 . . . . 0.8(2) ?
C6 C7 C8 N1 . . . . -0.2(3) ?
C13 N2 C9 C10 . . . . 0.2(2) ?
N2 C9 C10 C11 . . . . 0.2(3) ?
C9 C10 C11 C12 . . . . -0.6(2) ?
C9 C10 C11 C6 . . . . 178.71(15) ?
C5 C6 C11 C12 . . . . 157.82(16) ?
C7 C6 C11 C12 . . . . -21.1(2) ?
C5 C6 C11 C10 . . . . -21.4(2) ?
C7 C6 C11 C10 . . . . 159.62(16) ?
C10 C11 C12 C13 . . . . 0.6(2) ?
C6 C11 C12 C13 . . . . -178.72(16) ?
C9 N2 C13 C12 . . . . -0.2(2) ?
C11 C12 C13 N2 . . . . -0.2(3) ?
C21 N3 C17 C18 . . . . -0.9(3) ?
N3 C17 C18 C19 . . . . 1.0(3) ?
C17 C18 C19 C20 . . . . -0.3(2) ?
C17 C18 C19 C24 . . . . 178.51(15) ?
C18 C19 C20 C21 . . . . -0.5(2) ?
C24 C19 C20 C21 . . . . -179.27(16) ?
C17 N3 C21 C20 . . . . 0.1(3) ?
C19 C20 C21 N3 . . . . 0.6(3) ?
C26 N4 C22 C23 . . . . 0.1(2) ?
N4 C22 C23 C24 . . . . 0.2(3) ?
C22 C23 C24 C25 . . . . -0.1(2) ?
C22 C23 C24 C19 . . . . -179.67(15) ?
C20 C19 C24 C23 . . . . 164.43(16) ?
C18 C19 C24 C23 . . . . -14.3(2) ?
C20 C19 C24 C25 . . . . -15.1(2) ?
C18 C19 C24 C25 . . . . 166.21(16) ?
C23 C24 C25 C26 . . . . -0.2(2) ?
C19 C24 C25 C26 . . . . 179.29(15) ?
C22 N4 C26 C25 . . . . -0.5(2) ?
C24 C25 C26 N4 . . . . 0.6(3) ?
