#------------------------------------------------------------------------------
#$Date: 2018-07-18 01:17:34 +0300 (Wed, 18 Jul 2018) $
#$Revision: 209087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/96/1549696.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_1549696
loop_
_publ_author_name
'Umetani, Masataka'
'Tanaka, Takayuki'
'Osuka, Atsuhiro'
_publ_section_title
;
 Conjugated double helices via self-dimerization of
 α,α’-Dianilinotripyrrins
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC02739K
_journal_year                    2018
_chemical_formula_moiety         'C32 H23 Br N4, C1.50 H3 O0.50 '
_chemical_formula_sum            'C33.5 H26 Br N4 O0.5'
_chemical_formula_weight         572.49
_chemical_name_common            1-anilino-14-bromo-5,10-diphenyltripyrrin
_chemical_name_systematic        1-anilino-14-bromo-5,10-diphenyltripyrrin
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-18 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.513(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.751(4)
_cell_length_b                   15.095(4)
_cell_length_c                   26.536(6)
_cell_measurement_reflns_used    1491
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      28.7
_cell_volume                     5416(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17758
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.231
_diffrn_reflns_theta_min         6.548
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2352
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0421
_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)+(0.0452P)²+18.3306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3598
_reflns_number_total             4900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02739k2.cif
_cod_data_source_block           160716um
_cod_original_formula_sum        'C33.50 H26 Br N4 O0.50'
_cod_database_code               1549696
_shelx_shelxl_version_number     2014/7
_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_min   0.934
_shelx_estimated_absorpt_t_max   0.977
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_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
N1 N 0.12953(19) 0.20828(18) 0.14035(10) 0.0193(6) Uani 1 1 d . . .
N3 N 0.35139(18) 0.30986(18) 0.22645(10) 0.0170(6) Uani 1 1 d . . .
N4 N 0.3553(2) 0.45875(18) 0.19540(11) 0.0224(6) Uani 1 1 d . . .
H1 H 0.3611 0.5138 0.2065 0.027 Uiso 1 1 calc R U .
C1 C 0.0697(2) 0.2597(2) 0.10985(12) 0.0207(7) Uani 1 1 d . . .
C2 C 0.0315(2) 0.2243(2) 0.06040(12) 0.0230(7) Uani 1 1 d . . .
H2 H -0.0131 0.2516 0.0333 0.028 Uiso 1 1 calc R U .
C3 C 0.0733(2) 0.1423(2) 0.06088(12) 0.0213(7) Uani 1 1 d . . .
H3 H 0.0639 0.1004 0.0337 0.026 Uiso 1 1 calc R U .
C4 C 0.1349(2) 0.1315(2) 0.11081(11) 0.0169(6) Uani 1 1 d . . .
C5 C 0.1953(2) 0.0602(2) 0.12909(11) 0.0155(6) Uani 1 1 d . . .
C6 C 0.2623(2) 0.0614(2) 0.17663(11) 0.0161(6) Uani 1 1 d . . .
C7 C 0.3141(2) -0.0085(2) 0.20479(12) 0.0185(7) Uani 1 1 d . . .
H4 H 0.3130 -0.0689 0.1946 0.022 Uiso 1 1 calc R U .
C8 C 0.3666(2) 0.0262(2) 0.24976(12) 0.0206(7) Uani 1 1 d . . .
H5 H 0.4077 -0.0062 0.2761 0.025 Uiso 1 1 calc R U .
C9 C 0.3487(2) 0.1180(2) 0.24975(11) 0.0162(6) Uani 1 1 d . . .
C10 C 0.3887(2) 0.1851(2) 0.28666(11) 0.0162(7) Uani 1 1 d . . .
C11 C 0.3860(2) 0.2735(2) 0.27524(11) 0.0161(6) Uani 1 1 d . . .
C12 C 0.4208(2) 0.3443(2) 0.31130(12) 0.0193(7) Uani 1 1 d . . .
H6 H 0.4475 0.3375 0.3467 0.023 Uiso 1 1 calc R U .
C13 C 0.4084(2) 0.4200(2) 0.28548(12) 0.0206(7) Uani 1 1 d . . .
H7 H 0.4227 0.4780 0.2987 0.025 Uiso 1 1 calc R U .
C14 C 0.3681(2) 0.3955(2) 0.23262(12) 0.0188(7) Uani 1 1 d . . .
C15 C 0.1890(2) -0.0234(2) 0.09901(11) 0.0171(7) Uani 1 1 d . . .
C16 C 0.0981(2) -0.0635(2) 0.08064(11) 0.0190(7) Uani 1 1 d . . .
H8 H 0.0387 -0.0342 0.0843 0.023 Uiso 1 1 calc R U .
C17 C 0.0936(3) -0.1455(2) 0.05707(11) 0.0229(7) Uani 1 1 d . . .
H9 H 0.0311 -0.1725 0.0454 0.027 Uiso 1 1 calc R U .
C18 C 0.1791(3) -0.1885(2) 0.05039(12) 0.0263(8) Uani 1 1 d . . .
H10 H 0.1758 -0.2454 0.0349 0.032 Uiso 1 1 calc R U .
C19 C 0.2697(3) -0.1475(2) 0.06659(13) 0.0269(8) Uani 1 1 d . . .
H11 H 0.3287 -0.1756 0.0611 0.032 Uiso 1 1 calc R U .
C20 C 0.2747(2) -0.0662(2) 0.09065(12) 0.0232(7) Uani 1 1 d . . .
H12 H 0.3372 -0.0390 0.1017 0.028 Uiso 1 1 calc R U .
C21 C 0.4356(2) 0.1545(2) 0.33883(11) 0.0162(6) Uani 1 1 d . . .
C22 C 0.3821(2) 0.1049(2) 0.36854(12) 0.0220(7) Uani 1 1 d . . .
H13 H 0.3164 0.0871 0.3545 0.026 Uiso 1 1 calc R U .
C23 C 0.4228(3) 0.0810(2) 0.41819(13) 0.0258(8) Uani 1 1 d . . .
H14 H 0.3847 0.0479 0.4380 0.031 Uiso 1 1 calc R U .
C24 C 0.5190(3) 0.1050(2) 0.43918(12) 0.0255(8) Uani 1 1 d . . .
H15 H 0.5473 0.0884 0.4732 0.031 Uiso 1 1 calc R U .
C25 C 0.5730(2) 0.1535(2) 0.40980(13) 0.0255(8) Uani 1 1 d . . .
H16 H 0.6388 0.1704 0.4240 0.031 Uiso 1 1 calc R U .
N2 N 0.28507(18) 0.13661(18) 0.20552(9) 0.0159(5) Uani 1 1 d . . .
H17 H 0.2616 0.1897 0.1966 0.019 Uiso 1 1 calc R U .
C26 C 0.5329(2) 0.1777(2) 0.36015(12) 0.0209(7) Uani 1 1 d . . .
H18 H 0.5716 0.2104 0.3404 0.025 Uiso 1 1 calc R U .
C27 C 0.3344(2) 0.4490(2) 0.14204(13) 0.0229(8) Uani 1 1 d . . .
C28 C 0.3537(3) 0.5210(3) 0.11232(15) 0.0316(9) Uani 1 1 d . . .
H19 H 0.3826 0.5733 0.1285 0.038 Uiso 1 1 calc R U .
C29 C 0.3308(3) 0.5163(3) 0.05937(16) 0.0395(10) Uani 1 1 d . . .
H20 H 0.3439 0.5656 0.0394 0.047 Uiso 1 1 calc R U .
C30 C 0.2892(3) 0.4408(3) 0.03522(14) 0.0370(10) Uani 1 1 d . . .
H21 H 0.2736 0.4380 -0.0011 0.044 Uiso 1 1 calc R U .
C31 C 0.2706(3) 0.3694(3) 0.06464(13) 0.0325(8) Uani 1 1 d . . .
H22 H 0.2422 0.3171 0.0483 0.039 Uiso 1 1 calc R U .
C32 C 0.2930(2) 0.3731(3) 0.11782(13) 0.0264(8) Uani 1 1 d . . .
H23 H 0.2800 0.3235 0.1376 0.032 Uiso 1 1 calc R U .
C33 C 0.0918(3) 0.2369(3) 0.27126(17) 0.0406(10) Uani 1 1 d . . .
H24 H 0.1444 0.1958 0.2861 0.061 Uiso 1 1 calc R U .
H25 H 0.0778 0.2775 0.2978 0.061 Uiso 1 1 calc R U .
H26 H 0.1129 0.2708 0.2437 0.061 Uiso 1 1 calc R U .
C34 C 0.0000 0.1854(4) 0.2500 0.0321(12) Uani 1 2 d S T P
O1 O 0.0000 0.1048(2) 0.2500 0.0404(9) Uani 1 2 d S T P
Br1 Br 0.03861(3) 0.37346(3) 0.13108(2) 0.03114(13) 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 0.0181 0.0091 '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 0.0311 0.0180 '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'
Br Br -0.6763 1.2805 '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_3
C1 N1 C4 103.7(3) .
C14 N3 C11 104.3(3) .
C14 N4 C27 129.4(3) .
C14 N4 H1 115.3 .
C27 N4 H1 115.3 .
N1 C1 C2 115.7(3) .
N1 C1 Br1 120.8(2) .
C2 C1 Br1 123.5(2) .
C3 C2 C1 104.3(3) .
C3 C2 H2 127.8 .
C1 C2 H2 127.8 .
C2 C3 C4 106.6(3) .
C2 C3 H3 126.7 .
C4 C3 H3 126.7 .
C5 C4 N1 122.1(3) .
C5 C4 C3 128.2(3) .
N1 C4 C3 109.6(3) .
C4 C5 C6 123.3(3) .
C4 C5 C15 119.8(3) .
C6 C5 C15 116.9(3) .
N2 C6 C7 106.3(3) .
N2 C6 C5 123.4(3) .
C7 C6 C5 130.2(3) .
C8 C7 C6 108.0(3) .
C8 C7 H4 126.0 .
C6 C7 H4 126.0 .
C7 C8 C9 108.0(3) .
C7 C8 H5 126.0 .
C9 C8 H5 126.0 .
N2 C9 C8 106.8(3) .
N2 C9 C10 123.0(3) .
C8 C9 C10 130.1(3) .
C11 C10 C9 122.8(3) .
C11 C10 C21 119.9(3) .
C9 C10 C21 117.2(3) .
C10 C11 N3 125.1(3) .
C10 C11 C12 125.3(3) .
N3 C11 C12 109.5(3) .
C13 C12 C11 107.2(3) .
C13 C12 H6 126.4 .
C11 C12 H6 126.4 .
C12 C13 C14 105.6(3) .
C12 C13 H7 127.2 .
C14 C13 H7 127.2 .
N3 C14 N4 127.0(3) .
N3 C14 C13 113.3(3) .
N4 C14 C13 119.7(3) .
C16 C15 C20 118.2(3) .
C16 C15 C5 121.1(3) .
C20 C15 C5 120.6(3) .
C17 C16 C15 120.7(3) .
C17 C16 H8 119.7 .
C15 C16 H8 119.7 .
C18 C17 C16 120.6(3) .
C18 C17 H9 119.7 .
C16 C17 H9 119.7 .
C17 C18 C19 119.2(3) .
C17 C18 H10 120.4 .
C19 C18 H10 120.4 .
C20 C19 C18 120.4(3) .
C20 C19 H11 119.8 .
C18 C19 H11 119.8 .
C19 C20 C15 120.9(3) .
C19 C20 H12 119.6 .
C15 C20 H12 119.6 .
C22 C21 C26 118.1(3) .
C22 C21 C10 120.7(3) .
C26 C21 C10 121.1(3) .
C23 C22 C21 121.1(3) .
C23 C22 H13 119.5 .
C21 C22 H13 119.5 .
C22 C23 C24 120.4(3) .
C22 C23 H14 119.8 .
C24 C23 H14 119.8 .
C25 C24 C23 118.9(3) .
C25 C24 H15 120.5 .
C23 C24 H15 120.5 .
C24 C25 C26 121.1(3) .
C24 C25 H16 119.4 .
C26 C25 H16 119.4 .
C9 N2 C6 110.8(3) .
C9 N2 H17 124.6 .
C6 N2 H17 124.6 .
C25 C26 C21 120.3(3) .
C25 C26 H18 119.8 .
C21 C26 H18 119.8 .
C32 C27 C28 119.1(3) .
C32 C27 N4 123.2(3) .
C28 C27 N4 117.7(3) .
C29 C28 C27 120.1(4) .
C29 C28 H19 120.0 .
C27 C28 H19 120.0 .
C30 C29 C28 120.8(4) .
C30 C29 H20 119.6 .
C28 C29 H20 119.6 .
C29 C30 C31 119.1(4) .
C29 C30 H21 120.5 .
C31 C30 H21 120.5 .
C30 C31 C32 120.8(4) .
C30 C31 H22 119.6 .
C32 C31 H22 119.6 .
C27 C32 C31 120.1(3) .
C27 C32 H23 120.0 .
C31 C32 H23 120.0 .
C34 C33 H24 109.5 .
C34 C33 H25 109.5 .
H24 C33 H25 109.5 .
C34 C33 H26 109.5 .
H24 C33 H26 109.5 .
H25 C33 H26 109.5 .
O1 C34 C33 121.1(2) .
O1 C34 C33 121.1(2) 2
C33 C34 C33 117.7(5) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.300(4) .
N1 C4 1.409(4) .
N3 C14 1.318(4) .
N3 C11 1.407(4) .
N4 C14 1.362(4) .
N4 C27 1.400(4) .
N4 H1 0.8800 .
C1 C2 1.426(4) .
C1 Br1 1.881(3) .
C2 C3 1.365(5) .
C2 H2 0.9500 .
C3 C4 1.446(4) .
C3 H3 0.9500 .
C4 C5 1.391(4) .
C5 C6 1.420(4) .
C5 C15 1.487(4) .
C6 N2 1.374(4) .
C6 C7 1.408(4) .
C7 C8 1.380(4) .
C7 H4 0.9500 .
C8 C9 1.407(5) .
C8 H5 0.9500 .
C9 N2 1.359(4) .
C9 C10 1.447(4) .
C10 C11 1.367(5) .
C10 C21 1.490(4) .
C11 C12 1.455(4) .
C12 C13 1.327(5) .
C12 H6 0.9500 .
C13 C14 1.458(5) .
C13 H7 0.9500 .
C15 C16 1.393(5) .
C15 C20 1.397(5) .
C16 C17 1.383(5) .
C16 H8 0.9500 .
C17 C18 1.383(5) .
C17 H9 0.9500 .
C18 C19 1.387(5) .
C18 H10 0.9500 .
C19 C20 1.380(5) .
C19 H11 0.9500 .
C20 H12 0.9500 .
C21 C22 1.391(5) .
C21 C26 1.399(4) .
C22 C23 1.382(5) .
C22 H13 0.9500 .
C23 C24 1.386(5) .
C23 H14 0.9500 .
C24 C25 1.381(5) .
C24 H15 0.9500 .
C25 C26 1.382(5) .
C25 H16 0.9500 .
N2 H17 0.8800 .
C26 H18 0.9500 .
C27 C32 1.385(5) .
C27 C28 1.396(5) .
C28 C29 1.385(6) .
C28 H19 0.9500 .
C29 C30 1.379(6) .
C29 H20 0.9500 .
C30 C31 1.383(6) .
C30 H21 0.9500 .
C31 C32 1.390(5) .
C31 H22 0.9500 .
C32 H23 0.9500 .
C33 C34 1.501(5) .
C33 H24 0.9800 .
C33 H25 0.9800 .
C33 H26 0.9800 .
C34 O1 1.217(7) .
C34 C33 1.501(5) 2
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
N4 H1 O1 0.88 2.46 3.141(4) 134.3 3
C8 H5 Br1 0.95 3.04 3.938(3) 158.0 4_545
C13 H7 O1 0.95 2.64 3.270(5) 124.3 3
N2 H17 N1 0.88 2.15 2.718(4) 121.8 .
N2 H17 N3 0.88 2.25 2.792(4) 119.2 .
C32 H23 N3 0.95 2.39 3.003(4) 121.8 .
N4 H1 O1 0.88 2.46 3.141(4) 134.3 3
C8 H5 Br1 0.95 3.04 3.938(3) 158.0 4_545
C33 H25 Br1 0.98 3.05 3.984(4) 159.3 2
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
C4 N1 C1 C2 0.4(4)
C4 N1 C1 Br1 -179.2(2)
N1 C1 C2 C3 -0.4(4)
Br1 C1 C2 C3 179.1(2)
C1 C2 C3 C4 0.2(4)
C1 N1 C4 C5 177.6(3)
C1 N1 C4 C3 -0.2(3)
C2 C3 C4 C5 -177.6(3)
C2 C3 C4 N1 0.0(4)
N1 C4 C5 C6 -5.6(5)
C3 C4 C5 C6 171.7(3)
N1 C4 C5 C15 172.5(3)
C3 C4 C5 C15 -10.2(5)
C4 C5 C6 N2 -10.1(5)
C15 C5 C6 N2 171.8(3)
C4 C5 C6 C7 166.8(3)
C15 C5 C6 C7 -11.3(5)
N2 C6 C7 C8 -0.1(3)
C5 C6 C7 C8 -177.3(3)
C6 C7 C8 C9 -0.5(4)
C7 C8 C9 N2 0.8(3)
C7 C8 C9 C10 -177.2(3)
N2 C9 C10 C11 -16.3(5)
C8 C9 C10 C11 161.5(3)
N2 C9 C10 C21 164.4(3)
C8 C9 C10 C21 -17.8(5)
C9 C10 C11 N3 -4.8(5)
C21 C10 C11 N3 174.4(3)
C9 C10 C11 C12 177.0(3)
C21 C10 C11 C12 -3.8(5)
C14 N3 C11 C10 -176.2(3)
C14 N3 C11 C12 2.3(3)
C10 C11 C12 C13 178.1(3)
N3 C11 C12 C13 -0.3(3)
C11 C12 C13 C14 -1.6(3)
C11 N3 C14 N4 173.9(3)
C11 N3 C14 C13 -3.4(3)
C27 N4 C14 N3 -9.1(5)
C27 N4 C14 C13 168.0(3)
C12 C13 C14 N3 3.3(4)
C12 C13 C14 N4 -174.2(3)
C4 C5 C15 C16 -49.5(4)
C6 C5 C15 C16 128.7(3)
C4 C5 C15 C20 133.7(3)
C6 C5 C15 C20 -48.0(4)
C20 C15 C16 C17 3.2(5)
C5 C15 C16 C17 -173.7(3)
C15 C16 C17 C18 -1.3(5)
C16 C17 C18 C19 -1.4(5)
C17 C18 C19 C20 2.2(5)
C18 C19 C20 C15 -0.3(5)
C16 C15 C20 C19 -2.4(5)
C5 C15 C20 C19 174.4(3)
C11 C10 C21 C22 122.5(3)
C9 C10 C21 C22 -58.3(4)
C11 C10 C21 C26 -54.8(4)
C9 C10 C21 C26 124.5(3)
C26 C21 C22 C23 1.5(5)
C10 C21 C22 C23 -175.8(3)
C21 C22 C23 C24 -1.0(5)
C22 C23 C24 C25 0.4(5)
C23 C24 C25 C26 -0.3(5)
C8 C9 N2 C6 -0.9(3)
C10 C9 N2 C6 177.3(3)
C7 C6 N2 C9 0.6(3)
C5 C6 N2 C9 178.1(3)
C24 C25 C26 C21 0.9(5)
C22 C21 C26 C25 -1.5(5)
C10 C21 C26 C25 175.9(3)
C14 N4 C27 C32 20.8(5)
C14 N4 C27 C28 -161.2(3)
C32 C27 C28 C29 0.6(5)
N4 C27 C28 C29 -177.5(3)
C27 C28 C29 C30 -0.3(5)
C28 C29 C30 C31 -0.1(5)
C29 C30 C31 C32 0.2(5)
C28 C27 C32 C31 -0.5(5)
N4 C27 C32 C31 177.5(3)
C30 C31 C32 C27 0.1(5)
