#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:52:13 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059920.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_7059920
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, 2(C16 H36 N), 2(Br)'
_chemical_formula_sum            'C58 H92 Br2 N8 O6'
_chemical_formula_weight         1157.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-18T17:25:33-00:00
_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                101.107(4)
_cell_angle_beta                 96.410(4)
_cell_angle_gamma                93.701(4)
_cell_formula_units_Z            1
_cell_length_a                   7.9775(4)
_cell_length_b                   10.0854(5)
_cell_length_c                   20.0463(10)
_cell_measurement_reflns_used    3486
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      25.5380
_cell_measurement_theta_min      4.6490
_cell_volume                     1566.61(14)
_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 16.3426
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14947
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         4.272
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61579
_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    1.227
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethyl sulfoxide'
_exptl_crystal_size_max          0.839
_exptl_crystal_size_mid          0.564
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+0.4474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0
_reflns_number_gt                4615
_reflns_number_total             6138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03670f2.cif
_cod_data_source_block           2-((TBA)Br)2
_cod_depositor_comments
'Adding full bibliography for 7059910--7059921.cif.'
_cod_database_code               7059920
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br -0.01446(4) 1.23667(3) 0.17534(2) 0.06409(12) Uani 1 1 d . . . . .
O1 O 0.1567(3) 0.83383(19) 0.28214(10) 0.0736(6) Uani 1 1 d . . . . .
O2 O 0.1893(4) 1.2159(3) 0.61039(13) 0.1054(9) Uani 1 1 d . . . . .
O3 O 0.1481(3) 1.4087(3) 0.58430(13) 0.1004(8) Uani 1 1 d . . . . .
N1 N 0.0993(3) 1.0552(2) 0.28887(11) 0.0564(6) Uani 1 1 d . . . . .
H1 H 0.073765 1.112707 0.263633 0.068 Uiso 1 1 calc R . . . .
N2 N 0.0842(3) 0.91374(19) 0.18500(11) 0.0506(5) Uani 1 1 d . . . . .
H2 H 0.073373 0.987812 0.170317 0.061 Uiso 1 1 calc R . . . .
N3 N 0.1622(3) 1.2876(4) 0.56842(15) 0.0789(8) Uani 1 1 d . . . . .
C1 C 0.1181(3) 1.1053(2) 0.35858(13) 0.0508(6) Uani 1 1 d . . . . .
C2 C 0.0973(3) 1.2426(3) 0.37949(14) 0.0570(7) Uani 1 1 d . . . . .
H2A H 0.073544 1.294995 0.346759 0.068 Uiso 1 1 calc R . . . .
C3 C 0.1116(4) 1.3013(3) 0.44775(15) 0.0638(7) Uani 1 1 d . . . . .
H3 H 0.096161 1.392732 0.461297 0.077 Uiso 1 1 calc R . . . .
C4 C 0.1487(3) 1.2244(3) 0.49564(14) 0.0608(7) Uani 1 1 d . . . . .
C5 C 0.1713(4) 1.0893(3) 0.47677(15) 0.0688(8) Uani 1 1 d . . . . .
H5 H 0.196773 1.038489 0.510062 0.083 Uiso 1 1 calc R . . . .
C6 C 0.1561(4) 1.0293(3) 0.40842(15) 0.0664(8) Uani 1 1 d . . . . .
H6 H 0.171316 0.937633 0.395508 0.08 Uiso 1 1 calc R . . . .
C7 C 0.1158(3) 0.9257(2) 0.25396(14) 0.0511(6) Uani 1 1 d . . . . .
C8 C 0.0672(3) 0.7933(2) 0.13493(13) 0.0447(5) Uani 1 1 d . . . . .
C9 C 0.0767(4) 0.8038(2) 0.06789(14) 0.0610(7) Uani 1 1 d . . . . .
H9 H 0.100484 0.888715 0.057776 0.073 Uiso 1 1 calc R . . . .
C10 C 0.0517(4) 0.6905(3) 0.01532(14) 0.0628(7) Uani 1 1 d . . . . .
H10 H 0.059145 0.700781 -0.029397 0.075 Uiso 1 1 calc R . . . .
C11 C 0.0154(3) 0.5612(2) 0.02802(12) 0.0444(5) Uani 1 1 d . . . . .
C12 C 0.0083(3) 0.5531(2) 0.09627(12) 0.0454(6) Uani 1 1 d . . . . .
H12 H -0.01429 0.468437 0.106838 0.054 Uiso 1 1 calc R . . . .
C13 C 0.0334(3) 0.6657(2) 0.14874(13) 0.0466(6) Uani 1 1 d . . . . .
H13 H 0.027673 0.655903 0.193633 0.056 Uiso 1 1 calc R . . . .
N4 N 0.4989(2) 0.4896(2) 0.23018(11) 0.0538(5) Uani 1 1 d . . . . .
C14 C 0.6088(3) 0.6135(3) 0.22357(16) 0.0613(7) Uani 1 1 d . . . . .
H14A H 0.698039 0.583536 0.1966 0.074 Uiso 1 1 calc R . . . .
H14B H 0.662299 0.657935 0.268912 0.074 Uiso 1 1 calc R . . . .
C15 C 0.5176(4) 0.7170(3) 0.19106(18) 0.0695(8) Uani 1 1 d . . . . .
H15A H 0.45896 0.673099 0.146479 0.083 Uiso 1 1 calc R . . . .
H15B H 0.433863 0.753325 0.219446 0.083 Uiso 1 1 calc R . . . .
C16 C 0.6410(4) 0.8316(3) 0.1830(2) 0.0854(10) Uani 1 1 d . . . . .
H16A H 0.701802 0.87315 0.227524 0.102 Uiso 1 1 calc R . . . .
H16B H 0.723202 0.794759 0.153894 0.102 Uiso 1 1 calc R . . . .
C17 C 0.5558(5) 0.9386(4) 0.1525(2) 0.0963(11) Uani 1 1 d . . . . .
H17A H 0.494651 0.898049 0.108496 0.144 Uiso 1 1 calc GR . . . .
H17B H 0.639638 1.007181 0.147208 0.144 Uiso 1 1 calc GR . . . .
H17C H 0.478535 0.978866 0.182233 0.144 Uiso 1 1 calc GR . . . .
C18 C 0.3578(3) 0.5313(3) 0.27291(15) 0.0573(7) Uani 1 1 d . . . . .
H18A H 0.288527 0.588953 0.250036 0.069 Uiso 1 1 calc R . . . .
H18B H 0.286542 0.450541 0.274351 0.069 Uiso 1 1 calc R . . . .
C19 C 0.4158(4) 0.6052(3) 0.34526(16) 0.0700(8) Uani 1 1 d . . . . .
H19A H 0.472585 0.692785 0.344529 0.084 Uiso 1 1 calc R . . . .
H19B H 0.496786 0.553762 0.366854 0.084 Uiso 1 1 calc R . . . .
C20 C 0.2703(4) 0.6256(3) 0.38688(17) 0.0719(8) Uani 1 1 d . . . . .
H20A H 0.210788 0.538154 0.385838 0.086 Uiso 1 1 calc R . . . .
H20B H 0.191674 0.679942 0.366107 0.086 Uiso 1 1 calc R . . . .
C21 C 0.3266(5) 0.6948(5) 0.4607(2) 0.1084(13) Uani 1 1 d . . . . .
H21A H 0.386727 0.781092 0.46211 0.163 Uiso 1 1 calc GR . . . .
H21B H 0.399544 0.639136 0.482327 0.163 Uiso 1 1 calc GR . . . .
H21C H 0.229154 0.708139 0.484529 0.163 Uiso 1 1 calc GR . . . .
C22 C 0.6141(3) 0.4008(3) 0.26449(15) 0.0604(7) Uani 1 1 d . . . . .
H22A H 0.692994 0.366856 0.23316 0.073 Uiso 1 1 calc R . . . .
H22B H 0.679852 0.457354 0.304724 0.073 Uiso 1 1 calc R . . . .
C23 C 0.5276(4) 0.2816(3) 0.28607(18) 0.0739(9) Uani 1 1 d . . . . .
H23A H 0.46559 0.221113 0.246185 0.089 Uiso 1 1 calc R . . . .
H23B H 0.447475 0.313166 0.317294 0.089 Uiso 1 1 calc R . . . .
C24 C 0.6576(4) 0.2057(4) 0.32101(19) 0.0869(10) Uani 1 1 d D . . . .
H24A H 0.731513 0.168862 0.288127 0.104 Uiso 1 1 calc R . . . .
H24B H 0.72662 0.269563 0.357736 0.104 Uiso 1 1 calc R . . . .
C25 C 0.5828(6) 0.0919(4) 0.3502(2) 0.1109(13) Uani 1 1 d D . . . .
H25A H 0.505616 0.032657 0.315251 0.166 Uiso 1 1 calc GR . . . .
H25B H 0.523141 0.128713 0.387604 0.166 Uiso 1 1 calc GR . . . .
H25C H 0.671751 0.041875 0.366318 0.166 Uiso 1 1 calc GR . . . .
C26 C 0.4148(3) 0.4129(3) 0.16042(15) 0.0603(7) Uani 1 1 d . . . . .
H26A H 0.351748 0.331692 0.166776 0.072 Uiso 1 1 calc R . . . .
H26B H 0.333741 0.468967 0.142508 0.072 Uiso 1 1 calc R . . . .
C27 C 0.5319(4) 0.3714(4) 0.10702(18) 0.0920(12) Uani 1 1 d . . . . .
H27A H 0.608292 0.309624 0.122735 0.11 Uiso 1 1 calc R . . . .
H27B H 0.59955 0.451117 0.10158 0.11 Uiso 1 1 calc R . . . .
C28 C 0.4336(5) 0.3023(4) 0.0374(2) 0.0992(12) Uani 1 1 d D . . . .
H28A H 0.346332 0.35875 0.024735 0.119 Uiso 1 1 calc R . . . .
H28B H 0.510306 0.293923 0.002816 0.119 Uiso 1 1 calc R . . . .
C29 C 0.3532(7) 0.1643(5) 0.0387(3) 0.1412(19) Uani 1 1 d D . . . .
H29A H 0.300209 0.122067 -0.006451 0.212 Uiso 1 1 calc GR . . . .
H29B H 0.269514 0.172887 0.06981 0.212 Uiso 1 1 calc GR . . . .
H29C H 0.438345 0.109521 0.053546 0.212 Uiso 1 1 calc GR . . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 0.006 '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
C1 N1 H1 115.5 . . ?
C1 N1 C7 129.1(2) . . ?
C7 N1 H1 115.5 . . ?
C7 N2 H2 116.5 . . ?
C7 N2 C8 127.1(2) . . ?
C8 N2 H2 116.5 . . ?
O2 N3 C4 118.1(3) . . ?
O3 N3 O2 123.1(3) . . ?
O3 N3 C4 118.8(3) . . ?
N1 C1 C2 116.5(2) . . ?
N1 C1 C6 124.8(2) . . ?
C6 C1 C2 118.6(3) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 N3 119.1(3) . . ?
C3 C4 C5 121.2(3) . . ?
C5 C4 N3 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
O1 C7 N1 123.5(2) . . ?
O1 C7 N2 124.3(2) . . ?
N2 C7 N1 112.2(2) . . ?
C9 C8 N2 118.0(2) . . ?
C9 C8 C13 118.3(2) . . ?
C13 C8 N2 123.7(2) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C11 122.0(3) . 2_565 ?
C12 C11 C10 116.2(2) . . ?
C12 C11 C11 121.8(3) . 2_565 ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.6(2) . . ?
C13 C12 H12 118.7 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C14 N4 C18 110.39(19) . . ?
C14 N4 C22 106.86(19) . . ?
C14 N4 C26 111.1(2) . . ?
C18 N4 C22 110.8(2) . . ?
C26 N4 C18 107.03(18) . . ?
C26 N4 C22 110.78(19) . . ?
N4 C14 H14A 108.4 . . ?
N4 C14 H14B 108.4 . . ?
N4 C14 C15 115.5(2) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108 . . ?
C16 C15 C14 110.9(2) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109 . . ?
C15 C16 H16B 109 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.9(3) . . ?
C17 C16 H16A 109 . . ?
C17 C16 H16B 109 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 108.5 . . ?
N4 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 N4 115.2(2) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 111.9(2) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109 . . ?
C19 C20 H20B 109 . . ?
C19 C20 C21 112.8(3) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109 . . ?
C21 C20 H20B 109 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 108.2 . . ?
N4 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 N4 116.2(2) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C22 C23 C24 110.1(3) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.2(3) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 108.2 . . ?
N4 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 N4 116.2(2) . . ?
C27 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C26 C27 C28 112.0(3) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C27 112.2(4) . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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
O1 C7 1.218(3) . ?
O2 N3 1.221(4) . ?
O3 N3 1.217(4) . ?
N1 H1 0.86 . ?
N1 C1 1.379(3) . ?
N1 C7 1.379(3) . ?
N2 H2 0.86 . ?
N2 C7 1.358(3) . ?
N2 C8 1.407(3) . ?
N3 C4 1.464(4) . ?
C1 C2 1.393(3) . ?
C1 C6 1.392(4) . ?
C2 H2A 0.93 . ?
C2 C3 1.371(4) . ?
C3 H3 0.93 . ?
C3 C4 1.365(4) . ?
C4 C5 1.371(4) . ?
C5 H5 0.93 . ?
C5 C6 1.376(4) . ?
C6 H6 0.93 . ?
C8 C9 1.379(4) . ?
C8 C13 1.383(3) . ?
C9 H9 0.93 . ?
C9 C10 1.384(4) . ?
C10 H10 0.93 . ?
C10 C11 1.395(3) . ?
C11 C11 1.487(4) 2_565 ?
C11 C12 1.393(3) . ?
C12 H12 0.93 . ?
C12 C13 1.378(3) . ?
C13 H13 0.93 . ?
N4 C14 1.515(3) . ?
N4 C18 1.522(3) . ?
N4 C22 1.524(3) . ?
N4 C26 1.520(3) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C14 C15 1.516(4) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C15 C16 1.515(4) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C16 C17 1.502(5) . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C18 C19 1.504(4) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C19 C20 1.505(4) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C20 C21 1.514(5) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C22 C23 1.506(4) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C23 C24 1.516(4) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C24 C25 1.504(5) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C26 C27 1.515(4) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C27 C28 1.535(5) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C28 C29 1.501(5) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
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
O2 N3 C4 C3 177.4(3) . . . . ?
O2 N3 C4 C5 -1.8(4) . . . . ?
O3 N3 C4 C3 -3.6(4) . . . . ?
O3 N3 C4 C5 177.2(3) . . . . ?
N1 C1 C2 C3 179.2(2) . . . . ?
N1 C1 C6 C5 -179.7(3) . . . . ?
N2 C8 C9 C10 -176.3(3) . . . . ?
N2 C8 C13 C12 176.0(2) . . . . ?
N3 C4 C5 C6 179.0(3) . . . . ?
C1 N1 C7 O1 -2.4(5) . . . . ?
C1 N1 C7 N2 178.7(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C3 C4 N3 -179.4(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C7 N1 C1 C2 178.6(3) . . . . ?
C7 N1 C1 C6 -1.2(4) . . . . ?
C7 N2 C8 C9 -164.3(3) . . . . ?
C7 N2 C8 C13 18.9(4) . . . . ?
C8 N2 C7 O1 10.3(4) . . . . ?
C8 N2 C7 N1 -170.7(2) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C8 C13 C12 -0.8(4) . . . . ?
C9 C10 C11 C11 178.7(3) . . . 2_565 ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C11 C12 C13 -178.8(3) 2_565 . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C13 C8 C9 C10 0.7(4) . . . . ?
N4 C14 C15 C16 -176.4(3) . . . . ?
N4 C18 C19 C20 -172.0(2) . . . . ?
N4 C22 C23 C24 -178.4(3) . . . . ?
N4 C26 C27 C28 -176.6(3) . . . . ?
C14 N4 C18 C19 -61.0(3) . . . . ?
C14 N4 C22 C23 171.1(2) . . . . ?
C14 N4 C26 C27 54.5(3) . . . . ?
C14 C15 C16 C17 -178.6(3) . . . . ?
C18 N4 C14 C15 -58.8(3) . . . . ?
C18 N4 C22 C23 50.8(3) . . . . ?
C18 N4 C26 C27 175.1(3) . . . . ?
C18 C19 C20 C21 177.7(3) . . . . ?
C22 N4 C14 C15 -179.4(2) . . . . ?
C22 N4 C18 C19 57.2(3) . . . . ?
C22 N4 C26 C27 -64.1(3) . . . . ?
C22 C23 C24 C25 174.8(3) . . . . ?
C26 N4 C14 C15 59.7(3) . . . . ?
C26 N4 C18 C19 178.0(2) . . . . ?
C26 N4 C22 C23 -67.8(3) . . . . ?
C26 C27 C28 C29 -70.1(5) . . . . ?
