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#$Date: 2023-05-11 10:05:56 +0300 (Thu, 11 May 2023) $
#$Revision: 283678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107176.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_8107176
loop_
_publ_author_name
'Angevine, Devin J.'
'Benedict, Jason B.'
_publ_section_title
;
 The crystal structure of 4,4′-bipyridinium
 bis-(2-hydroxy-3-methoxybenzoate), 2(C8H7.68O4)·C10H8.64N2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              643
_journal_page_last               645
_journal_paper_doi               10.1515/ncrs-2022-0126
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         '2(C8 H7.68 O4), C10 H8.64 N2'
_chemical_formula_sum            'C26 H24 N2 O8'
_chemical_formula_weight         492.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 91.896(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9170(9)
_cell_length_b                   26.012(3)
_cell_length_c                   12.7449(17)
_cell_measurement_reflns_used    4684
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.24
_cell_volume                     2291.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25125
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.627
_diffrn_reflns_theta_min         1.566
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1581 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.7332.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       'slow evaporation from methanol'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0519P)²+0.5849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4674
_reflns_number_total             6412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0126_suppl.cif
_cod_data_source_block           o-vanillic_acid+4,4-bipy
_cod_database_code               8107176
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Others
 Sof(H1A)=Sof(H2A)=1-FVAR(1)
 Sof(H2B)=Sof(H1B)=FVAR(1)
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C26(H26), C3(H3A), C12(H12), C25(H25), C23(H23), C24(H24), C5(H5A),
 C13(H13), C20(H20), C4(H4), C18(H18), C17(H17), C21(H21)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C8(H8A,H8B,H8C)
;
_olex2_date_sample_completion    2022-01-13
_olex2_date_sample_data_collection 2022-01-13
_olex2_date_sample_submission    2022-01-13
_olex2_exptl_crystal_mounting_method 'mounted with oil'
_olex2_submission_original_sample_id o-Vanillic_Acid+4,4'-BIPY
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1488(2) 0.33321(5) 0.39798(10) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.32354(19) 0.30060(5) 0.39479(10) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.3691(2) 0.27359(5) 0.30307(10) 0.0171(3) Uani 1 1 d . . . . .
H3A H 0.287959 0.275990 0.243602 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5326(2) 0.24373(6) 0.30102(11) 0.0187(3) Uani 1 1 d . . . . .
H4 H 0.561497 0.225917 0.240237 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6562(2) 0.23995(6) 0.39011(11) 0.0181(3) Uani 1 1 d . . . . .
H5A H 0.767171 0.219828 0.388024 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6139(2) 0.26601(5) 0.48102(10) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.4465(2) 0.29675(5) 0.48407(10) 0.0154(3) Uani 1 1 d . . . . .
C8 C 0.8782(2) 0.22887(6) 0.57887(12) 0.0268(3) Uani 1 1 d . . . . .
H8A H 0.976734 0.238913 0.531699 0.040 Uiso 1 1 calc R U . . .
H8B H 0.830637 0.195357 0.559851 0.040 Uiso 1 1 calc R U . . .
H8C H 0.931471 0.228037 0.649353 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5586(2) 0.07387(5) 0.31047(11) 0.0170(3) Uani 1 1 d . . . . .
C10 C 0.74424(19) 0.10248(5) 0.31791(10) 0.0152(3) Uani 1 1 d . . . . .
C11 C 0.8053(2) 0.13242(5) 0.23358(10) 0.0159(3) Uani 1 1 d . . . . .
H11 H 0.727475 0.135376 0.172947 0.019 Uiso 1 1 calc R U . . .
C12 C 0.9801(2) 0.15734(5) 0.24090(11) 0.0177(3) Uani 1 1 d . . . . .
H12 H 1.021426 0.176585 0.184377 0.021 Uiso 1 1 calc R U . . .
C13 C 1.0969(2) 0.15412(5) 0.33233(11) 0.0183(3) Uani 1 1 d . . . . .
H13 H 1.215866 0.170805 0.335830 0.022 Uiso 1 1 calc R U . . .
C14 C 1.0361(2) 0.12618(5) 0.41775(11) 0.0170(3) Uani 1 1 d . . . . .
C15 C 0.8597(2) 0.09921(5) 0.41040(10) 0.0161(3) Uani 1 1 d . . . . .
C16 C 1.3035(2) 0.15430(6) 0.52587(13) 0.0253(3) Uani 1 1 d . . . . .
H16A H 1.347720 0.153616 0.598051 0.038 Uiso 1 1 calc R U . . .
H16B H 1.272224 0.188975 0.505895 0.038 Uiso 1 1 calc R U . . .
H16C H 1.403527 0.141496 0.482426 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6459(2) 0.40244(5) 0.40800(11) 0.0187(3) Uani 1 1 d . . . . .
H17 H 0.700538 0.393133 0.472909 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4767(2) 0.43064(6) 0.40500(11) 0.0177(3) Uani 1 1 d . . . . .
H18 H 0.418900 0.439987 0.467034 0.021 Uiso 1 1 calc R U . . .
C19 C 0.39245(19) 0.44510(5) 0.30780(11) 0.0154(3) Uani 1 1 d . . . . .
C20 C 0.4869(2) 0.43039(5) 0.21812(11) 0.0176(3) Uani 1 1 d . . . . .
H20 H 0.437275 0.439659 0.152091 0.021 Uiso 1 1 calc R U . . .
C21 C 0.6554(2) 0.40184(6) 0.22774(11) 0.0192(3) Uani 1 1 d . . . . .
H21 H 0.716340 0.391837 0.167081 0.023 Uiso 1 1 calc R U . . .
C22 C 0.20895(19) 0.47480(5) 0.29949(11) 0.0151(3) Uani 1 1 d . . . . .
C23 C 0.1542(2) 0.50732(5) 0.38053(10) 0.0172(3) Uani 1 1 d . . . . .
H23 H 0.232326 0.510615 0.440958 0.021 Uiso 1 1 calc R U . . .
C24 C -0.0170(2) 0.53456(6) 0.37018(11) 0.0183(3) Uani 1 1 d . . . . .
H24 H -0.052492 0.556019 0.424652 0.022 Uiso 1 1 calc R U . . .
C25 C -0.0809(2) 0.50091(5) 0.20513(11) 0.0189(3) Uani 1 1 d . . . . .
H25 H -0.160049 0.499230 0.144807 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0876(2) 0.47206(5) 0.20979(11) 0.0173(3) Uani 1 1 d . . . . .
H26 H 0.119525 0.451094 0.153844 0.021 Uiso 1 1 calc R U . . .
H1A H 0.844(12) 0.373(3) 0.314(5) 0.040 Uiso 0.32(4) 1 d . U P A 2
H1B H -0.064(6) 0.3530(15) 0.318(2) 0.040 Uiso 0.68(4) 1 d . U P A 1
H2B H 0.342(6) 0.0588(12) 0.227(2) 0.031 Uiso 0.68(4) 1 d . U P A 1
H2A H -0.232(13) 0.551(3) 0.278(5) 0.040 Uiso 0.32(4) 1 d . U P A 2
N1 N 0.73415(18) 0.38805(5) 0.32100(10) 0.0186(3) Uani 1 1 d . . . . .
N2 N -0.13397(18) 0.53112(5) 0.28421(10) 0.0180(2) Uani 1 1 d . . . . .
O1 O 0.04370(16) 0.33450(4) 0.31118(8) 0.0234(2) Uani 1 1 d . . . . .
O2 O 0.10698(15) 0.35762(4) 0.47794(8) 0.0223(2) Uani 1 1 d . . . . .
O3 O 0.41371(16) 0.32155(4) 0.57534(8) 0.0228(2) Uani 1 1 d . . . . .
H3 H 0.307(3) 0.3391(8) 0.5615(14) 0.034 Uiso 1 1 d . U . . .
O4 O 0.72337(15) 0.26493(4) 0.57248(8) 0.0231(2) Uani 1 1 d . . . . .
O5 O 0.46117(15) 0.07778(4) 0.22146(8) 0.0205(2) Uani 1 1 d . . . . .
O6 O 0.50174(15) 0.04783(4) 0.38533(8) 0.0228(2) Uani 1 1 d . . . . .
O7 O 0.80804(16) 0.07094(4) 0.49432(8) 0.0222(2) Uani 1 1 d . . . . .
H7 H 0.699(3) 0.0567(8) 0.4768(15) 0.033 Uiso 1 1 d . U . . .
O8 O 1.13486(15) 0.12267(4) 0.51279(8) 0.0227(2) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C9 O5 H2B 108.5(17) . .
C7 O3 H3 103.8(12) . .
C14 O8 C16 116.33(12) . .
C1 O1 H1B 112(2) . .
C15 O7 H7 106.2(13) . .
C6 O4 C8 117.12(11) . .
C25 N2 C24 118.72(13) . .
C25 N2 H2A 122(5) . .
C24 N2 H2A 119(5) . .
C17 N1 C21 118.52(13) . .
C17 N1 H1A 130(5) . .
C21 N1 H1A 111(5) . .
C26 C22 C19 121.33(12) . .
C23 C22 C19 120.91(12) . .
C23 C22 C26 117.75(12) . .
O8 C14 C15 115.47(12) . .
O8 C14 C13 124.93(13) . .
C13 C14 C15 119.60(12) . .
C15 C10 C9 119.34(12) . .
C11 C10 C9 120.70(12) . .
C11 C10 C15 119.96(12) . .
O1 C1 C2 115.14(12) . .
O2 C1 O1 122.98(13) . .
O2 C1 C2 121.88(12) . .
C20 C19 C22 120.54(12) . .
C20 C19 C18 117.39(13) . .
C18 C19 C22 122.07(12) . .
C7 C2 C1 119.57(12) . .
C7 C2 C3 119.46(12) . .
C3 C2 C1 120.97(12) . .
O3 C7 C2 123.24(12) . .
O3 C7 C6 117.05(12) . .
C2 C7 C6 119.70(12) . .
O5 C9 C10 115.95(12) . .
O6 C9 O5 122.82(13) . .
O6 C9 C10 121.23(12) . .
O7 C15 C14 117.92(12) . .
O7 C15 C10 122.53(13) . .
C10 C15 C14 119.55(12) . .
O4 C6 C7 114.84(12) . .
O4 C6 C5 125.25(12) . .
C5 C6 C7 119.91(12) . .
C10 C11 H11 120.1 . .
C12 C11 C10 119.77(12) . .
C12 C11 H11 120.1 . .
C22 C26 H26 120.4 . .
C25 C26 C22 119.27(13) . .
C25 C26 H26 120.4 . .
C2 C3 H3A 119.8 . .
C4 C3 C2 120.33(12) . .
C4 C3 H3A 119.8 . .
C11 C12 H12 119.6 . .
C11 C12 C13 120.79(13) . .
C13 C12 H12 119.6 . .
N2 C25 C26 122.47(13) . .
N2 C25 H25 118.8 . .
C26 C25 H25 118.8 . .
C22 C23 H23 120.3 . .
C24 C23 C22 119.47(13) . .
C24 C23 H23 120.3 . .
N2 C24 C23 122.30(13) . .
N2 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
C6 C5 H5A 119.9 . .
C6 C5 C4 120.27(13) . .
C4 C5 H5A 119.9 . .
C14 C13 C12 120.27(13) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C19 C20 H20 120.2 . .
C21 C20 C19 119.50(13) . .
C21 C20 H20 120.2 . .
C3 C4 C5 120.33(13) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C19 C18 H18 120.2 . .
C17 C18 C19 119.59(13) . .
C17 C18 H18 120.2 . .
N1 C17 C18 122.39(13) . .
N1 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
N1 C21 C20 122.61(13) . .
N1 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
O8 C16 H16A 109.5 . .
O8 C16 H16B 109.5 . .
O8 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O4 C8 H8A 109.5 . .
O4 C8 H8B 109.5 . .
O4 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 H2B 0.96(4) .
O5 C9 1.3041(16) .
O3 H3 0.88(2) .
O3 C7 1.3559(16) .
O8 C14 1.3738(16) .
O8 C16 1.4325(18) .
O1 C1 1.3038(16) .
O1 H1B 0.89(4) .
O6 C9 1.2444(17) .
O2 C1 1.2430(17) .
O7 H7 0.86(2) .
O7 C15 1.3555(17) .
O4 C6 1.3691(15) .
O4 C8 1.4237(17) .
N2 C25 1.3389(19) .
N2 C24 1.3431(18) .
N2 H2A 0.86(9) .
N1 C17 1.3366(19) .
N1 C21 1.3400(18) .
N1 H1A 0.86(9) .
C22 C19 1.4868(19) .
C22 C26 1.3976(18) .
C22 C23 1.3969(19) .
C14 C15 1.408(2) .
C14 C13 1.386(2) .
C10 C9 1.4845(19) .
C10 C15 1.4043(18) .
C10 C11 1.4036(19) .
C1 C2 1.4785(19) .
C19 C20 1.3888(19) .
C19 C18 1.4028(18) .
C2 C7 1.4015(18) .
C2 C3 1.4084(18) .
C7 C6 1.4086(19) .
C6 C5 1.3821(19) .
C11 H11 0.9300 .
C11 C12 1.373(2) .
C26 H26 0.9300 .
C26 C25 1.3857(19) .
C3 H3A 0.9300 .
C3 C4 1.373(2) .
C12 H12 0.9300 .
C12 C13 1.3981(19) .
C25 H25 0.9300 .
C23 H23 0.9300 .
C23 C24 1.3830(19) .
C24 H24 0.9300 .
C5 H5A 0.9300 .
C5 C4 1.4021(18) .
C13 H13 0.9300 .
C20 H20 0.9300 .
C20 C21 1.3839(19) .
C4 H4 0.9300 .
C18 H18 0.9300 .
C18 C17 1.381(2) .
C17 H17 0.9300 .
C21 H21 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O2 0.88(2) 1.78(2) 2.5977(15) 152.6(18) . yes
O7 H7 O6 0.86(2) 1.78(2) 2.5661(15) 150.4(19) . yes
C26 H26 O8 0.93 2.63 3.5407(18) 165.1 4_465 yes
C25 H25 O7 0.93 2.65 3.3415(18) 131.5 4_465 yes
C24 H24 O2 0.93 2.60 3.4755(18) 157.1 3_566 yes
C21 H21 O7 0.93 2.51 3.2672(18) 139.2 4_565 yes
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
O3 C7 C6 O4 0.30(19) . . . .
O3 C7 C6 C5 -179.62(13) . . . .
O8 C14 C15 O7 -2.80(19) . . . .
O8 C14 C15 C10 177.06(12) . . . .
O8 C14 C13 C12 -176.58(13) . . . .
O1 C1 C2 C7 179.81(13) . . . .
O1 C1 C2 C3 0.23(19) . . . .
O2 C1 C2 C7 0.1(2) . . . .
O2 C1 C2 C3 -179.47(13) . . . .
O4 C6 C5 C4 179.70(13) . . . .
C22 C19 C20 C21 -178.67(13) . . . .
C22 C19 C18 C17 179.11(13) . . . .
C22 C26 C25 N2 -0.8(2) . . . .
C22 C23 C24 N2 -0.2(2) . . . .
C10 C11 C12 C13 -1.3(2) . . . .
C1 C2 C7 O3 0.2(2) . . . .
C1 C2 C7 C6 -179.54(12) . . . .
C1 C2 C3 C4 179.55(13) . . . .
C19 C22 C26 C25 -179.25(13) . . . .
C19 C22 C23 C24 179.76(13) . . . .
C19 C20 C21 N1 -0.8(2) . . . .
C19 C18 C17 N1 -0.1(2) . . . .
C2 C7 C6 O4 -179.92(12) . . . .
C2 C7 C6 C5 0.2(2) . . . .
C2 C3 C4 C5 -0.2(2) . . . .
C7 C2 C3 C4 0.0(2) . . . .
C7 C6 C5 C4 -0.4(2) . . . .
C9 C10 C15 O7 -0.3(2) . . . .
C9 C10 C15 C14 179.84(12) . . . .
C9 C10 C11 C12 -178.05(12) . . . .
C15 C14 C13 C12 2.7(2) . . . .
C15 C10 C9 O5 -178.52(12) . . . .
C15 C10 C9 O6 1.3(2) . . . .
C15 C10 C11 C12 1.7(2) . . . .
C6 C5 C4 C3 0.4(2) . . . .
C11 C10 C9 O5 1.23(19) . . . .
C11 C10 C9 O6 -178.91(13) . . . .
C11 C10 C15 O7 179.94(13) . . . .
C11 C10 C15 C14 0.1(2) . . . .
C11 C12 C13 C14 -0.9(2) . . . .
C26 C22 C19 C20 25.2(2) . . . .
C26 C22 C19 C18 -154.50(13) . . . .
C26 C22 C23 C24 1.1(2) . . . .
C3 C2 C7 O3 179.82(13) . . . .
C3 C2 C7 C6 0.1(2) . . . .
C25 N2 C24 C23 -1.2(2) . . . .
C23 C22 C19 C20 -153.37(14) . . . .
C23 C22 C19 C18 26.9(2) . . . .
C23 C22 C26 C25 -0.6(2) . . . .
C24 N2 C25 C26 1.7(2) . . . .
C13 C14 C15 O7 177.87(13) . . . .
C13 C14 C15 C10 -2.3(2) . . . .
C20 C19 C18 C17 -0.6(2) . . . .
C18 C19 C20 C21 1.1(2) . . . .
C17 N1 C21 C20 0.1(2) . . . .
C21 N1 C17 C18 0.4(2) . . . .
C16 O8 C14 C15 -173.32(12) . . . .
C16 O8 C14 C13 6.0(2) . . . .
C8 O4 C6 C7 171.16(13) . . . .
C8 O4 C6 C5 -8.9(2) . . . .
