#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:52:13 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059916.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_7059916
loop_
_publ_author_name
'Grgurić, Toni'
'Cetina, Mario'
'Petroselli, Manuel'
'Bacchiocchi, Corrado'
'Dzolić, Zoran'
'Cametti, Massimo'
_publ_section_title
;
 Anion binding with biphenyl-bis-urea derivatives: solution and
 solid-state studies
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16294
_journal_page_last               16301
_journal_paper_doi               10.1039/D0NJ03670F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C26 H20 N6 O6'
_chemical_formula_sum            'C26 H20 N6 O6'
_chemical_formula_weight         512.48
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-18T18:07:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-07-09 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9897(17)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   25.2125(6)
_cell_length_b                   8.18205(12)
_cell_length_c                   47.2764(7)
_cell_measurement_reflns_used    6865
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      75.7320
_cell_measurement_theta_min      3.7270
_cell_volume                     9746.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) & WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(1)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            17506
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.991
_diffrn_reflns_theta_min         3.508
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3192
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethyl sulfoxide'
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.199
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0844P)²+19.3521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0
_reflns_number_gt                7302
_reflns_number_total             8582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03670f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7059910--7059921.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059916
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
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_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
O1A O 0.52794(12) 0.7911(3) 0.53482(5) 0.0878(8) Uani 1 1 d . . . . .
O2A O 0.63994(11) 0.6782(3) 0.78164(6) 0.0872(8) Uani 1 1 d . . . . .
O3A O 0.4855(2) 0.8505(5) 0.38981(9) 0.1559(18) Uani 1 1 d . . . . .
O4A O 0.5394(2) 0.6667(7) 0.37748(9) 0.171(2) Uani 1 1 d . . . . .
O5A O 0.6372(2) 0.8366(6) 0.93818(8) 0.1515(16) Uani 1 1 d . . . . .
O6A O 0.68773(18) 0.6450(5) 0.92693(8) 0.1363(14) Uani 1 1 d . . . . .
N1A N 0.56296(11) 0.5844(4) 0.50856(6) 0.0707(7) Uani 1 1 d . . . . .
H1A H 0.580342 0.494325 0.510284 0.085 Uiso 1 1 calc R U . . .
N2A N 0.56877(12) 0.5724(4) 0.55637(6) 0.0720(7) Uani 1 1 d . . . . .
H2A H 0.581821 0.477929 0.552694 0.086 Uiso 1 1 calc R U . . .
N3A N 0.59404(11) 0.8847(3) 0.75937(6) 0.0710(7) Uani 1 1 d . . . . .
H3A H 0.58151 0.980807 0.762259 0.085 Uiso 1 1 calc R U . . .
N4A N 0.60616(11) 0.8913(3) 0.80691(6) 0.0687(7) Uani 1 1 d . . . . .
H4A H 0.589549 0.982508 0.804753 0.082 Uiso 1 1 calc R U . . .
N5A N 0.5175(2) 0.7451(6) 0.39553(9) 0.1127(14) Uani 1 1 d . . . . .
N6A N 0.65805(18) 0.7540(5) 0.92048(9) 0.0994(11) Uani 1 1 d . . . . .
C1A C 0.55067(12) 0.6337(4) 0.48092(7) 0.0654(8) Uani 1 1 d . . . . .
C2A C 0.52066(16) 0.7702(5) 0.47365(9) 0.0811(10) Uani 1 1 d . . . . .
H2AA H 0.50791 0.837315 0.48776 0.097 Uiso 1 1 calc R U . . .
C3A C 0.50965(18) 0.8067(5) 0.44573(9) 0.0880(11) Uani 1 1 d . . . . .
H3AA H 0.488977 0.897241 0.44087 0.106 Uiso 1 1 calc R U . . .
C4A C 0.52943(17) 0.7084(5) 0.42502(9) 0.0836(11) Uani 1 1 d . . . . .
C5A C 0.55951(16) 0.5733(6) 0.43172(8) 0.0872(11) Uani 1 1 d . . . . .
H5A H 0.57269 0.507906 0.417491 0.105 Uiso 1 1 calc R U . . .
C6A C 0.56993(15) 0.5358(5) 0.45965(8) 0.0778(10) Uani 1 1 d . . . . .
H6A H 0.590078 0.443891 0.464346 0.093 Uiso 1 1 calc R U . . .
C7A C 0.55099(13) 0.6608(4) 0.53354(7) 0.0666(8) Uani 1 1 d . . . . .
C8A C 0.56858(13) 0.6152(4) 0.58501(7) 0.0657(8) Uani 1 1 d . . . . .
C9A C 0.59988(15) 0.5248(4) 0.60364(7) 0.0764(10) Uani 1 1 d . . . . .
H9A H 0.619498 0.43817 0.596748 0.092 Uiso 1 1 calc R U . . .
C10A C 0.60299(15) 0.5589(4) 0.63208(7) 0.0735(9) Uani 1 1 d . . . . .
H10A H 0.624617 0.495168 0.64399 0.088 Uiso 1 1 calc R U . . .
C11A C 0.57418(12) 0.6879(4) 0.64347(7) 0.0594(7) Uani 1 1 d . . . . .
C12A C 0.54188(15) 0.7743(5) 0.62453(8) 0.0783(10) Uani 1 1 d . . . . .
H12A H 0.521332 0.858809 0.631423 0.094 Uiso 1 1 calc R U . . .
C13A C 0.53869(16) 0.7410(5) 0.59590(8) 0.0826(11) Uani 1 1 d . . . . .
H13A H 0.516546 0.802861 0.583953 0.099 Uiso 1 1 calc R U . . .
C14A C 0.57880(11) 0.7310(4) 0.67381(7) 0.0577(7) Uani 1 1 d . . . . .
C15A C 0.62093(14) 0.6773(5) 0.69152(8) 0.0734(9) Uani 1 1 d . . . . .
H15A H 0.646172 0.608466 0.683979 0.088 Uiso 1 1 calc R U . . .
C16A C 0.62673(14) 0.7212(5) 0.71944(8) 0.0763(10) Uani 1 1 d . . . . .
H16A H 0.655098 0.680868 0.730435 0.092 Uiso 1 1 calc R U . . .
C17A C 0.59006(12) 0.8266(4) 0.73139(7) 0.0617(7) Uani 1 1 d . . . . .
C18A C 0.54842(14) 0.8801(5) 0.71433(8) 0.0755(10) Uani 1 1 d . . . . .
H18A H 0.523421 0.949761 0.721859 0.091 Uiso 1 1 calc R U . . .
C19A C 0.54257(14) 0.8334(5) 0.68636(7) 0.0722(9) Uani 1 1 d . . . . .
H19A H 0.513566 0.871676 0.67562 0.087 Uiso 1 1 calc R U . . .
C20A C 0.61539(13) 0.8063(4) 0.78230(8) 0.0664(8) Uani 1 1 d . . . . .
C21A C 0.62010(12) 0.8493(4) 0.83471(7) 0.0629(8) Uani 1 1 d . . . . .
C22A C 0.64895(15) 0.7100(4) 0.84252(8) 0.0773(10) Uani 1 1 d . . . . .
H22A H 0.660431 0.638597 0.828706 0.093 Uiso 1 1 calc R U . . .
C23A C 0.66041(16) 0.6783(5) 0.87064(9) 0.0816(10) Uani 1 1 d . . . . .
H23A H 0.679163 0.584601 0.875887 0.098 Uiso 1 1 calc R U . . .
C24A C 0.64414(15) 0.7850(5) 0.89085(8) 0.0745(9) Uani 1 1 d . . . . .
C25A C 0.61583(16) 0.9231(5) 0.88376(8) 0.0830(10) Uani 1 1 d . . . . .
H25A H 0.604778 0.994012 0.897764 0.1 Uiso 1 1 calc R U . . .
C26A C 0.60403(15) 0.9555(5) 0.85580(8) 0.0770(9) Uani 1 1 d . . . . .
H26A H 0.585077 1.049327 0.850853 0.092 Uiso 1 1 calc R U . . .
O1B O 0.70351(12) 1.2800(3) 0.87566(5) 0.0852(8) Uani 1 1 d . . . . .
O2B O 0.65682(15) 1.3064(5) 0.73124(7) 0.1181(11) Uani 1 1 d . . . . .
O3B O 0.70434(17) 1.1019(5) 0.72006(7) 0.1322(14) Uani 1 1 d . . . . .
N1B N 0.73999(11) 1.0683(3) 0.85131(5) 0.0653(7) Uani 1 1 d . . . . .
H1B H 0.75815 0.980059 0.8537 0.078 Uiso 1 1 calc R U . . .
N2B N 0.74769(11) 1.0741(3) 0.89930(5) 0.0691(7) Uani 1 1 d . . . . .
H2B H 0.762058 0.980112 0.896789 0.083 Uiso 1 1 calc R U . . .
N3B N 0.68580(15) 1.1928(5) 0.73744(7) 0.0882(9) Uani 1 1 d . . . . .
C1B C 0.72601(12) 1.1086(4) 0.82352(7) 0.0598(7) Uani 1 1 d . . . . .
C2B C 0.73894(13) 0.9965(4) 0.80269(7) 0.0694(8) Uani 1 1 d . . . . .
H2BA H 0.756319 0.900232 0.807891 0.083 Uiso 1 1 calc R U . . .
C3B C 0.72657(14) 1.0251(5) 0.77476(7) 0.0747(9) Uani 1 1 d . . . . .
H3B H 0.735747 0.949712 0.761042 0.09 Uiso 1 1 calc R U . . .
C4B C 0.70065(13) 1.1654(5) 0.76724(7) 0.0684(8) Uani 1 1 d . . . . .
C5B C 0.68716(16) 1.2797(5) 0.78692(8) 0.0787(10) Uani 1 1 d . . . . .
H5B H 0.669576 1.374967 0.781347 0.094 Uiso 1 1 calc R U . . .
C6B C 0.69999(16) 1.2517(4) 0.81503(8) 0.0778(10) Uani 1 1 d . . . . .
H6B H 0.691203 1.328983 0.828509 0.093 Uiso 1 1 calc R U . . .
C7B C 0.72825(14) 1.1525(4) 0.87545(7) 0.0645(8) Uani 1 1 d . . . . .
C8B C 0.74670(13) 1.1302(4) 0.92726(7) 0.0606(7) Uani 1 1 d . . . . .
C9B C 0.78248(16) 1.0640(5) 0.94670(7) 0.0831(11) Uani 1 1 d . . . . .
H9B H 0.806452 0.985898 0.94073 0.1 Uiso 1 1 calc R U . . .
C10B C 0.78379(16) 1.1097(5) 0.97456(8) 0.0843(11) Uani 1 1 d . . . . .
H10B H 0.808658 1.061685 0.986955 0.101 Uiso 1 1 calc R U . . .
C11B C 0.74920(12) 1.2253(4) 0.98491(6) 0.0567(7) Uani 1 1 d . . . . .
C12B C 0.71328(15) 1.2891(5) 0.96516(7) 0.0784(10) Uani 1 1 d . . . . .
H12B H 0.689098 1.366433 0.971158 0.094 Uiso 1 1 calc R U . . .
C13B C 0.71130(16) 1.2444(5) 0.93703(8) 0.0834(11) Uani 1 1 d . . . . .
H13B H 0.686171 1.291033 0.924627 0.1 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
C7A N1A C1A 128.6(3) . . ?
C7A N1A H1A 115.7 . . ?
C1A N1A H1A 115.7 . . ?
C7A N2A C8A 128.4(3) . . ?
C7A N2A H2A 115.8 . . ?
C8A N2A H2A 115.8 . . ?
C20A N3A C17A 127.3(3) . . ?
C20A N3A H3A 116.4 . . ?
C17A N3A H3A 116.4 . . ?
C20A N4A C21A 128.8(3) . . ?
C20A N4A H4A 115.6 . . ?
C21A N4A H4A 115.6 . . ?
O3A N5A O4A 122.5(5) . . ?
O3A N5A C4A 118.6(5) . . ?
O4A N5A C4A 118.9(5) . . ?
O6A N6A O5A 121.5(5) . . ?
O6A N6A C24A 120.2(4) . . ?
O5A N6A C24A 118.2(4) . . ?
C2A C1A C6A 119.2(3) . . ?
C2A C1A N1A 124.6(3) . . ?
C6A C1A N1A 116.2(3) . . ?
C3A C2A C1A 120.3(4) . . ?
C3A C2A H2AA 119.8 . . ?
C1A C2A H2AA 119.8 . . ?
C2A C3A C4A 119.4(4) . . ?
C2A C3A H3AA 120.3 . . ?
C4A C3A H3AA 120.3 . . ?
C5A C4A C3A 121.2(4) . . ?
C5A C4A N5A 118.9(4) . . ?
C3A C4A N5A 119.8(4) . . ?
C4A C5A C6A 119.2(4) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C5A C6A C1A 120.6(4) . . ?
C5A C6A H6A 119.7 . . ?
C1A C6A H6A 119.7 . . ?
O1A C7A N2A 124.8(3) . . ?
O1A C7A N1A 124.0(3) . . ?
N2A C7A N1A 111.2(3) . . ?
C9A C8A C13A 117.9(3) . . ?
C9A C8A N2A 117.6(3) . . ?
C13A C8A N2A 124.5(3) . . ?
C10A C9A C8A 122.0(3) . . ?
C10A C9A H9A 119 . . ?
C8A C9A H9A 119 . . ?
C9A C10A C11A 121.1(3) . . ?
C9A C10A H10A 119.4 . . ?
C11A C10A H10A 119.4 . . ?
C12A C11A C10A 116.0(3) . . ?
C12A C11A C14A 122.1(3) . . ?
C10A C11A C14A 121.9(3) . . ?
C13A C12A C11A 123.2(3) . . ?
C13A C12A H12A 118.4 . . ?
C11A C12A H12A 118.4 . . ?
C12A C13A C8A 119.8(3) . . ?
C12A C13A H13A 120.1 . . ?
C8A C13A H13A 120.1 . . ?
C19A C14A C15A 115.5(3) . . ?
C19A C14A C11A 121.9(3) . . ?
C15A C14A C11A 122.5(3) . . ?
C16A C15A C14A 123.1(3) . . ?
C16A C15A H15A 118.4 . . ?
C14A C15A H15A 118.4 . . ?
C15A C16A C17A 120.1(3) . . ?
C15A C16A H16A 120 . . ?
C17A C16A H16A 120 . . ?
C18A C17A C16A 117.5(3) . . ?
C18A C17A N3A 118.2(3) . . ?
C16A C17A N3A 124.2(3) . . ?
C17A C18A C19A 121.9(3) . . ?
C17A C18A H18A 119 . . ?
C19A C18A H18A 119 . . ?
C18A C19A C14A 121.8(3) . . ?
C18A C19A H19A 119.1 . . ?
C14A C19A H19A 119.1 . . ?
O2A C20A N3A 125.1(3) . . ?
O2A C20A N4A 123.7(3) . . ?
N3A C20A N4A 111.2(3) . . ?
N4A C21A C26A 116.9(3) . . ?
N4A C21A C22A 124.3(3) . . ?
C26A C21A C22A 118.8(3) . . ?
C23A C22A C21A 120.0(4) . . ?
C23A C22A H22A 120 . . ?
C21A C22A H22A 120 . . ?
C24A C23A C22A 119.8(4) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
C23A C24A C25A 121.4(4) . . ?
C23A C24A N6A 119.6(4) . . ?
C25A C24A N6A 119.0(4) . . ?
C26A C25A C24A 119.2(4) . . ?
C26A C25A H25A 120.4 . . ?
C24A C25A H25A 120.4 . . ?
C25A C26A C21A 120.7(4) . . ?
C25A C26A H26A 119.6 . . ?
C21A C26A H26A 119.6 . . ?
C7B N1B C1B 127.7(3) . . ?
C7B N1B H1B 116.1 . . ?
C1B N1B H1B 116.1 . . ?
C7B N2B C8B 127.2(3) . . ?
C7B N2B H2B 116.4 . . ?
C8B N2B H2B 116.4 . . ?
O2B N3B O3B 123.3(4) . . ?
O2B N3B C4B 118.9(4) . . ?
O3B N3B C4B 117.8(4) . . ?
N1B C1B C2B 117.0(3) . . ?
N1B C1B C6B 125.0(3) . . ?
C2B C1B C6B 118.0(3) . . ?
C3B C2B C1B 121.3(3) . . ?
C3B C2B H2BA 119.4 . . ?
C1B C2B H2BA 119.4 . . ?
C4B C3B C2B 119.2(3) . . ?
C4B C3B H3B 120.4 . . ?
C2B C3B H3B 120.4 . . ?
C3B C4B C5B 121.8(3) . . ?
C3B C4B N3B 119.0(4) . . ?
C5B C4B N3B 119.2(4) . . ?
C4B C5B C6B 119.1(3) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
C5B C6B C1B 120.7(3) . . ?
C5B C6B H6B 119.7 . . ?
C1B C6B H6B 119.7 . . ?
O1B C7B N2B 124.3(3) . . ?
O1B C7B N1B 124.2(3) . . ?
N2B C7B N1B 111.5(3) . . ?
C9B C8B C13B 117.3(3) . . ?
C9B C8B N2B 118.0(3) . . ?
C13B C8B N2B 124.7(3) . . ?
C10B C9B C8B 121.9(3) . . ?
C10B C9B H9B 119 . . ?
C8B C9B H9B 119 . . ?
C9B C10B C11B 122.1(3) . . ?
C9B C10B H10B 119 . . ?
C11B C10B H10B 119 . . ?
C12B C11B C10B 115.1(3) . . ?
C12B C11B C11B 122.9(3) . 7_677 ?
C10B C11B C11B 121.9(4) . 7_677 ?
C13B C12B C11B 123.6(3) . . ?
C13B C12B H12B 118.2 . . ?
C11B C12B H12B 118.2 . . ?
C12B C13B C8B 119.9(3) . . ?
C12B C13B H13B 120 . . ?
C8B C13B H13B 120 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C7A 1.217(4) . ?
O2A C20A 1.218(4) . ?
O3A N5A 1.207(6) . ?
O4A N5A 1.215(6) . ?
O5A N6A 1.210(5) . ?
O6A N6A 1.197(5) . ?
N1A C7A 1.379(4) . ?
N1A C1A 1.392(4) . ?
N1A H1A 0.86 . ?
N2A C7A 1.362(4) . ?
N2A C8A 1.399(4) . ?
N2A H2A 0.86 . ?
N3A C20A 1.355(4) . ?
N3A C17A 1.406(4) . ?
N3A H3A 0.86 . ?
N4A C20A 1.382(4) . ?
N4A C21A 1.392(4) . ?
N4A H4A 0.86 . ?
N5A C4A 1.447(5) . ?
N6A C24A 1.454(5) . ?
C1A C2A 1.385(5) . ?
C1A C6A 1.387(5) . ?
C2A C3A 1.372(5) . ?
C2A H2AA 0.93 . ?
C3A C4A 1.374(6) . ?
C3A H3AA 0.93 . ?
C4A C5A 1.371(6) . ?
C5A C6A 1.372(5) . ?
C5A H5A 0.93 . ?
C6A H6A 0.93 . ?
C8A C9A 1.377(5) . ?
C8A C13A 1.386(5) . ?
C9A C10A 1.373(5) . ?
C9A H9A 0.93 . ?
C10A C11A 1.399(4) . ?
C10A H10A 0.93 . ?
C11A C12A 1.383(5) . ?
C11A C14A 1.478(4) . ?
C12A C13A 1.380(5) . ?
C12A H12A 0.93 . ?
C13A H13A 0.93 . ?
C14A C19A 1.388(4) . ?
C14A C15A 1.400(4) . ?
C15A C16A 1.371(5) . ?
C15A H15A 0.93 . ?
C16A C17A 1.398(4) . ?
C16A H16A 0.93 . ?
C17A C18A 1.373(5) . ?
C18A C19A 1.379(5) . ?
C18A H18A 0.93 . ?
C19A H19A 0.93 . ?
C21A C26A 1.393(5) . ?
C21A C22A 1.395(5) . ?
C22A C23A 1.375(5) . ?
C22A H22A 0.93 . ?
C23A C24A 1.368(5) . ?
C23A H23A 0.93 . ?
C24A C25A 1.373(5) . ?
C25A C26A 1.371(5) . ?
C25A H25A 0.93 . ?
C26A H26A 0.93 . ?
O1B C7B 1.216(4) . ?
O2B N3B 1.212(5) . ?
O3B N3B 1.214(5) . ?
N1B C7B 1.374(4) . ?
N1B C1B 1.388(4) . ?
N1B H1B 0.86 . ?
N2B C7B 1.372(4) . ?
N2B C8B 1.400(4) . ?
N2B H2B 0.86 . ?
N3B C4B 1.462(5) . ?
C1B C2B 1.393(4) . ?
C1B C6B 1.394(5) . ?
C2B C3B 1.367(5) . ?
C2B H2BA 0.93 . ?
C3B C4B 1.362(5) . ?
C3B H3B 0.93 . ?
C4B C5B 1.371(5) . ?
C5B C6B 1.376(5) . ?
C5B H5B 0.93 . ?
C6B H6B 0.93 . ?
C8B C9B 1.376(5) . ?
C8B C13B 1.383(5) . ?
C9B C10B 1.369(5) . ?
C9B H9B 0.93 . ?
C10B C11B 1.387(4) . ?
C10B H10B 0.93 . ?
C11B C12B 1.380(5) . ?
C11B C11B 1.482(6) 7_677 ?
C12B C13B 1.379(5) . ?
C12B H12B 0.93 . ?
C13B H13B 0.93 . ?
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
_geom_torsion_publ_flag
C7A N1A C1A C2A -3.5(6) . . . . ?
C7A N1A C1A C6A 177.2(3) . . . . ?
C6A C1A C2A C3A 0.8(6) . . . . ?
N1A C1A C2A C3A -178.5(4) . . . . ?
C1A C2A C3A C4A -1.1(6) . . . . ?
C2A C3A C4A C5A 0.7(7) . . . . ?
C2A C3A C4A N5A 179.3(4) . . . . ?
O3A N5A C4A C5A 170.3(5) . . . . ?
O4A N5A C4A C5A -8.4(7) . . . . ?
O3A N5A C4A C3A -8.3(7) . . . . ?
O4A N5A C4A C3A 173.0(5) . . . . ?
C3A C4A C5A C6A 0.1(6) . . . . ?
N5A C4A C5A C6A -178.5(4) . . . . ?
C4A C5A C6A C1A -0.5(6) . . . . ?
C2A C1A C6A C5A 0.1(6) . . . . ?
N1A C1A C6A C5A 179.4(3) . . . . ?
C8A N2A C7A O1A -5.6(6) . . . . ?
C8A N2A C7A N1A 173.8(3) . . . . ?
C1A N1A C7A O1A -2.1(6) . . . . ?
C1A N1A C7A N2A 178.5(3) . . . . ?
C7A N2A C8A C9A -164.6(4) . . . . ?
C7A N2A C8A C13A 16.0(6) . . . . ?
C13A C8A C9A C10A -1.6(6) . . . . ?
N2A C8A C9A C10A 179.0(4) . . . . ?
C8A C9A C10A C11A 0.1(6) . . . . ?
C9A C10A C11A C12A 1.6(5) . . . . ?
C9A C10A C11A C14A -177.3(3) . . . . ?
C10A C11A C12A C13A -1.9(6) . . . . ?
C14A C11A C12A C13A 177.0(4) . . . . ?
C11A C12A C13A C8A 0.4(7) . . . . ?
C9A C8A C13A C12A 1.4(6) . . . . ?
N2A C8A C13A C12A -179.3(4) . . . . ?
C12A C11A C14A C19A 15.4(5) . . . . ?
C10A C11A C14A C19A -165.8(3) . . . . ?
C12A C11A C14A C15A -161.9(4) . . . . ?
C10A C11A C14A C15A 16.9(5) . . . . ?
C19A C14A C15A C16A 0.1(6) . . . . ?
C11A C14A C15A C16A 177.5(3) . . . . ?
C14A C15A C16A C17A -1.1(6) . . . . ?
C15A C16A C17A C18A 1.2(6) . . . . ?
C15A C16A C17A N3A -176.8(4) . . . . ?
C20A N3A C17A C18A 150.3(4) . . . . ?
C20A N3A C17A C16A -31.7(6) . . . . ?
C16A C17A C18A C19A -0.4(6) . . . . ?
N3A C17A C18A C19A 177.8(3) . . . . ?
C17A C18A C19A C14A -0.6(6) . . . . ?
C15A C14A C19A C18A 0.8(5) . . . . ?
C11A C14A C19A C18A -176.7(3) . . . . ?
C17A N3A C20A O2A 8.4(6) . . . . ?
C17A N3A C20A N4A -172.1(3) . . . . ?
C21A N4A C20A O2A -2.6(6) . . . . ?
C21A N4A C20A N3A 177.9(3) . . . . ?
C20A N4A C21A C26A -177.7(3) . . . . ?
C20A N4A C21A C22A 2.7(6) . . . . ?
N4A C21A C22A C23A -179.4(3) . . . . ?
C26A C21A C22A C23A 0.9(5) . . . . ?
C21A C22A C23A C24A -1.0(6) . . . . ?
C22A C23A C24A C25A 0.8(6) . . . . ?
C22A C23A C24A N6A -177.7(4) . . . . ?
O6A N6A C24A C23A 7.2(6) . . . . ?
O5A N6A C24A C23A -169.9(5) . . . . ?
O6A N6A C24A C25A -171.4(4) . . . . ?
O5A N6A C24A C25A 11.5(6) . . . . ?
C23A C24A C25A C26A -0.6(6) . . . . ?
N6A C24A C25A C26A 178.0(4) . . . . ?
C24A C25A C26A C21A 0.5(6) . . . . ?
N4A C21A C26A C25A 179.7(3) . . . . ?
C22A C21A C26A C25A -0.6(6) . . . . ?
C7B N1B C1B C2B -174.9(3) . . . . ?
C7B N1B C1B C6B 4.8(6) . . . . ?
N1B C1B C2B C3B 179.7(3) . . . . ?
C6B C1B C2B C3B 0.0(5) . . . . ?
C1B C2B C3B C4B -0.6(6) . . . . ?
C2B C3B C4B C5B 0.8(6) . . . . ?
C2B C3B C4B N3B -177.8(3) . . . . ?
O2B N3B C4B C3B 170.4(4) . . . . ?
O3B N3B C4B C3B -11.3(6) . . . . ?
O2B N3B C4B C5B -8.2(6) . . . . ?
O3B N3B C4B C5B 170.1(4) . . . . ?
C3B C4B C5B C6B -0.2(6) . . . . ?
N3B C4B C5B C6B 178.4(4) . . . . ?
C4B C5B C6B C1B -0.5(6) . . . . ?
N1B C1B C6B C5B -179.1(3) . . . . ?
C2B C1B C6B C5B 0.6(6) . . . . ?
C8B N2B C7B O1B -5.5(6) . . . . ?
C8B N2B C7B N1B 174.8(3) . . . . ?
C1B N1B C7B O1B -0.9(6) . . . . ?
C1B N1B C7B N2B 178.7(3) . . . . ?
C7B N2B C8B C9B -158.8(4) . . . . ?
C7B N2B C8B C13B 23.1(6) . . . . ?
C13B C8B C9B C10B -0.8(6) . . . . ?
N2B C8B C9B C10B -179.0(4) . . . . ?
C8B C9B C10B C11B 0.0(7) . . . . ?
C9B C10B C11B C12B 0.6(6) . . . . ?
C9B C10B C11B C11B -179.9(4) . . . 7_677 ?
C10B C11B C12B C13B -0.5(6) . . . . ?
C11B C11B C12B C13B -180.0(4) 7_677 . . . ?
C11B C12B C13B C8B -0.2(7) . . . . ?
C9B C8B C13B C12B 0.8(6) . . . . ?
N2B C8B C13B C12B 178.9(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.275 0.250 -0.025 1471 509 ' '
2 0.714 -0.250 0.036 1471 509 ' '
