#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201412.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_7201412
loop_
_publ_author_name
'Miyazaki, Eigo'
'Kaku, Ayaka'
'Mori, Hiroki'
'Iwatani, Masahito'
'Takimiya, Kazuo'
_publ_section_title
;
 5-Hexylthiophene-fused porphyrazines: new soluble phthalocyanines for
 solution-processed organic electronic devices
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5913
_journal_paper_doi               10.1039/b910824f
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         C48H58N8S4
_chemical_formula_sum            'C48 H58 N8 S4'
_chemical_formula_weight         875.26
_chemical_name_common            C6-H2TPz
_chemical_name_systematic
; 
C6-H2TPz 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.433(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.173(8)
_cell_length_b                   6.043(3)
_cell_length_c                   22.627(13)
_cell_measurement_reflns_used    9340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     2284(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17703
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         18759
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0912
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.3330
_reflns_number_gt                2231
_reflns_number_total             4960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910824f.txt
_cod_data_source_block           C6-H2TPz
_cod_database_code               7201412
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5276(2) 0.1026(6) 0.42370(16) 0.0671(9) Uani 1 1 d . A .
H1 H 0.5179 0.0618 0.4665 0.111 Uiso 1 1 d . . .
N2 N 0.6263(2) -0.1784(6) 0.41746(16) 0.0697(10) Uani 1 1 d . A .
N3 N 0.5718(2) -0.2481(6) 0.50534(15) 0.0651(9) Uani 1 1 d . A .
N4 N 0.5520(2) -0.4369(6) 0.59599(16) 0.0695(10) Uani 1 1 d . . .
S1 S 0.5466(3) 0.4993(7) 0.28914(16) 0.0850(10) Uani 0.50 1 d PD A 2
S2 S 0.6514(2) 0.1451(8) 0.29770(18) 0.0670(7) Uani 0.50 1 d PD A 1
S3 S 0.7390(3) -0.6407(9) 0.4650(3) 0.0911(12) Uani 0.50 1 d PD A 2
S4 S 0.6934(3) -0.7981(6) 0.56474(17) 0.0655(7) Uani 0.50 1 d PD A 1
C1 C 0.5005(3) 0.2957(8) 0.3930(2) 0.0670(11) Uani 1 1 d . . .
C2 C 0.5427(3) 0.3149(7) 0.34513(19) 0.0672(11) Uani 1 1 d D . .
C3 C 0.6183(8) 0.3389(19) 0.2667(6) 0.0850(10) Uani 0.50 1 d PD A 2
C4 C 0.6400(11) 0.152(3) 0.3023(8) 0.0850(10) Uani 0.50 1 d PD A 2
H2 H 0.6785 0.0504 0.2975 0.102 Uiso 0.50 1 calc PR A 2
C5 C 0.5932(3) 0.1395(8) 0.34883(19) 0.0688(12) Uani 1 1 d D A .
C6 C 0.6089(6) 0.3956(16) 0.2697(5) 0.0670(7) Uani 0.50 1 d PD A 1
C7 C 0.5549(10) 0.466(3) 0.3024(7) 0.0670(7) Uani 0.50 1 d PD A 1
H3 H 0.5292 0.6027 0.2962 0.080 Uiso 0.50 1 calc PR A 1
C8 C 0.5842(3) 0.0024(8) 0.3988(2) 0.0702(12) Uani 1 1 d . . .
C9 C 0.6197(3) -0.2920(8) 0.4660(2) 0.0688(11) Uani 1 1 d . . .
C10 C 0.6668(3) -0.4880(8) 0.4857(2) 0.0689(12) Uani 1 1 d D A .
C11 C 0.7410(8) -0.822(2) 0.5247(5) 0.0911(12) Uani 0.50 1 d PD A 2
C12 C 0.6887(12) -0.767(3) 0.5603(9) 0.0911(12) Uani 0.50 1 d PD A 2
H4 H 0.6821 -0.8444 0.5943 0.109 Uiso 0.50 1 calc PR A 2
C13 C 0.6451(3) -0.5650(8) 0.5359(2) 0.0693(12) Uani 1 1 d D . .
C14 C 0.7436(7) -0.8054(18) 0.5063(4) 0.0655(7) Uani 0.50 1 d PD A 1
C15 C 0.7199(10) -0.627(3) 0.4668(8) 0.0655(7) Uani 0.50 1 d PD A 1
H5 H 0.7380 -0.6043 0.4317 0.079 Uiso 0.50 1 calc PR A 1
C16 C 0.5865(3) -0.4127(7) 0.5490(2) 0.0681(11) Uani 1 1 d . A .
C17 C 0.6435(4) 0.4811(16) 0.2196(3) 0.138(3) Uani 1 1 d . . .
H6 H 0.6016 0.5784 0.1977 0.169 Uiso 1 1 d . . .
H7 H 0.6519 0.3702 0.1915 0.169 Uiso 1 1 d . . .
C18 C 0.7153(5) 0.6107(10) 0.2385(3) 0.111(2) Uani 1 1 d . A .
H8 H 0.7062 0.7163 0.2679 0.139 Uiso 1 1 d . . .
H9 H 0.7565 0.5102 0.2596 0.139 Uiso 1 1 d . . .
C19 C 0.7510(4) 0.7328(11) 0.1956(3) 0.1022(18) Uani 1 1 d . . .
H10 H 0.7100 0.8295 0.1728 0.129 Uiso 1 1 d . . .
H11 H 0.7637 0.6278 0.1672 0.129 Uiso 1 1 d . . .
C20 C 0.8224(5) 0.8699(11) 0.2195(3) 0.123(2) Uani 1 1 d . A .
H12 H 0.8100 0.9648 0.2498 0.154 Uiso 1 1 d . . .
H13 H 0.8638 0.7677 0.2405 0.154 Uiso 1 1 d . . .
C21 C 0.8588(4) 1.0021(13) 0.1809(3) 0.116(2) Uani 1 1 d . . .
H14 H 0.8188 1.1044 0.1593 0.145 Uiso 1 1 d . . .
H15 H 0.8737 0.9086 0.1509 0.145 Uiso 1 1 d . . .
C22 C 0.9282(5) 1.1380(12) 0.2073(3) 0.121(2) Uani 1 1 d . A .
H16 H 0.9467 1.2173 0.1769 0.146 Uiso 1 1 d . . .
H17 H 0.9163 1.2357 0.2361 0.146 Uiso 1 1 d . . .
H18 H 0.9713 1.0404 0.2275 0.146 Uiso 1 1 d . . .
C23 C 0.8003(4) -0.9962(11) 0.5121(4) 0.129(3) Uani 1 1 d . . .
H19 H 0.8101 -0.9980 0.4717 0.162 Uiso 1 1 d . . .
H20 H 0.7748 -1.1341 0.5174 0.162 Uiso 1 1 d . . .
C24 C 0.8770(3) -0.9838(9) 0.5561(3) 0.0880(15) Uani 1 1 d . A .
H21 H 0.9028 -0.8465 0.5516 0.113 Uiso 1 1 d . . .
H22 H 0.8683 -0.9887 0.5965 0.113 Uiso 1 1 d . . .
C25 C 0.9331(4) -1.1739(11) 0.5495(3) 0.1066(19) Uani 1 1 d . . .
H23 H 0.9447 -1.1675 0.5093 0.135 Uiso 1 1 d . . .
H24 H 0.9071 -1.3138 0.5517 0.135 Uiso 1 1 d . . .
C26 C 1.0094(4) -1.1728(16) 0.5964(3) 0.141(3) Uani 1 1 d . A .
H25 H 1.0403 -1.0338 0.5927 0.182 Uiso 1 1 d . . .
H26 H 1.0002 -1.1629 0.6370 0.182 Uiso 1 1 d . . .
C27 C 1.0629(6) -1.382(2) 0.5890(4) 0.197(6) Uani 1 1 d . . .
H27 H 1.0813 -1.3664 0.5525 0.232 Uiso 1 1 d . . .
H28 H 1.0259 -1.5087 0.5825 0.232 Uiso 1 1 d . . .
C28 C 1.1222(8) -1.436(2) 0.6336(5) 0.226(7) Uani 1 1 d . A .
H29 H 1.1609 -1.3145 0.6402 0.248 Uiso 1 1 d . . .
H30 H 1.1054 -1.4572 0.6702 0.248 Uiso 1 1 d . . .
H31 H 1.1496 -1.5644 0.6249 0.248 Uiso 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'
S S 0.1246 0.1234 '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
C8 N1 C1 110.7(4) . . yes
C9 N2 C8 123.2(4) . . yes
C9 N3 C16 106.7(4) . . yes
C1 N4 C16 122.1(4) 3_656 . yes
C2 S1 C3 90.3(5) . . yes
C5 S2 C6 90.0(4) . . yes
C10 S3 C11 90.7(5) . . yes
C13 S4 C14 90.7(4) . . yes
N4 C1 N1 128.5(4) 3_656 . yes
N4 C1 C2 125.4(4) 3_656 . yes
N1 C1 C2 106.1(4) . . yes
C5 C2 C7 111.1(7) . . yes
C5 C2 C1 108.4(4) . . yes
C7 C2 C1 139.8(8) . . yes
C5 C2 S1 115.0(4) . . yes
C7 C2 S1 6.4(8) . . yes
C1 C2 S1 136.6(4) . . yes
C4 C3 C17 142.4(12) . . yes
C4 C3 S1 113.4(12) . . yes
C17 C3 S1 103.2(7) . . yes
C3 C4 C5 110.1(15) . . yes
C2 C5 C8 108.2(4) . . yes
C2 C5 C4 111.2(9) . . yes
C8 C5 C4 140.5(9) . . yes
C2 C5 S2 114.3(4) . . yes
C8 C5 S2 137.4(4) . . yes
C4 C5 S2 3.4(9) . . yes
C7 C6 C17 137.4(11) . . yes
C7 C6 S2 110.7(10) . . yes
C17 C6 S2 111.8(6) . . yes
C6 C7 C2 113.5(13) . . yes
N2 C8 N1 128.3(4) . . yes
N2 C8 C5 125.1(4) . . yes
N1 C8 C5 106.6(4) . . yes
N2 C9 N3 128.2(4) . . yes
N2 C9 C10 122.2(4) . . yes
N3 C9 C10 109.6(4) . . yes
C13 C10 C15 112.4(7) . . yes
C13 C10 C9 107.2(4) . . yes
C15 C10 C9 140.1(8) . . yes
C13 C10 S3 113.9(4) . . yes
C15 C10 S3 5.5(10) . . yes
C9 C10 S3 138.9(4) . . yes
C12 C11 C23 145.5(13) . . yes
C12 C11 S3 113.9(12) . . yes
C23 C11 S3 100.5(7) . . yes
C11 C12 C13 109.0(16) . . yes
C10 C13 C16 107.0(4) . . yes
C10 C13 C12 112.6(9) . . yes
C16 C13 C12 140.3(9) . . yes
C10 C13 S4 113.8(4) . . yes
C16 C13 S4 139.1(4) . . yes
C12 C13 S4 1.3(10) . . yes
C15 C14 C23 137.5(10) . . yes
C15 C14 S4 110.1(9) . . yes
C23 C14 S4 112.4(7) . . yes
C10 C15 C14 112.8(12) . . yes
N4 C16 N3 127.2(4) . . yes
N4 C16 C13 123.4(4) . . yes
N3 C16 C13 109.4(4) . . yes
C18 C17 C6 115.3(7) . . yes
C18 C17 C3 117.8(7) . . yes
C6 C17 C3 15.0(6) . . yes
C17 C18 C19 122.6(6) . . yes
C18 C19 C20 118.8(6) . . yes
C21 C20 C19 122.3(7) . . yes
C20 C21 C22 119.7(6) . . yes
C24 C23 C14 119.2(6) . . yes
C24 C23 C11 111.7(7) . . yes
C14 C23 C11 16.7(5) . . yes
C23 C24 C25 112.6(5) . . yes
C26 C25 C24 113.5(6) . . yes
C25 C26 C27 110.9(8) . . yes
C28 C27 C26 119.1(11) . . yes
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
N1 C8 1.371(6) . yes
N1 C1 1.382(6) . yes
N2 C9 1.322(6) . yes
N2 C8 1.324(6) . yes
N3 C9 1.371(6) . yes
N3 C16 1.383(6) . yes
N4 C1 1.307(6) 3_656 yes
N4 C16 1.341(5) . yes
S1 C2 1.700(5) . yes
S1 C3 1.734(11) . yes
S2 C5 1.696(5) . yes
S2 C6 1.735(10) . yes
S3 C10 1.696(6) . yes
S3 C11 1.733(11) . yes
S4 C13 1.687(6) . yes
S4 C14 1.738(9) . yes
C1 N4 1.307(6) 3_656 yes
C1 C2 1.441(6) . yes
C2 C5 1.360(6) . yes
C2 C7 1.383(13) . yes
C3 C4 1.385(17) . yes
C3 C17 1.508(16) . yes
C4 C5 1.466(14) . yes
C5 C8 1.438(6) . yes
C6 C7 1.380(15) . yes
C6 C17 1.491(12) . yes
C9 C10 1.446(7) . yes
C10 C13 1.357(6) . yes
C10 C15 1.377(13) . yes
C11 C12 1.379(17) . yes
C11 C23 1.537(15) . yes
C12 C13 1.469(16) . yes
C13 C16 1.445(6) . yes
C14 C15 1.399(15) . yes
C14 C23 1.496(13) . yes
C17 C18 1.440(9) . yes
C18 C19 1.462(8) . yes
C19 C20 1.474(9) . yes
C20 C21 1.431(9) . yes
C21 C22 1.456(10) . yes
C23 C24 1.458(9) . yes
C24 C25 1.529(8) . yes
C25 C26 1.483(10) . yes
C26 C27 1.592(12) . yes
C27 C28 1.297(13) . 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
_geom_torsion_publ_flag
C8 N1 C1 N4 -178.8(4) . . . 3_656 yes
C8 N1 C1 C2 0.8(5) . . . . yes
N4 C1 C2 C5 178.8(4) 3_656 . . . yes
N1 C1 C2 C5 -0.8(5) . . . . yes
N4 C1 C2 C7 9.4(15) 3_656 . . . yes
N1 C1 C2 C7 -170.2(13) . . . . yes
N4 C1 C2 S1 1.1(8) 3_656 . . . yes
N1 C1 C2 S1 -178.5(4) . . . . yes
C3 S1 C2 C5 0.9(5) . . . . yes
C3 S1 C2 C7 55(8) . . . . yes
C3 S1 C2 C1 178.5(7) . . . . yes
C2 S1 C3 C4 -1.6(11) . . . . yes
C2 S1 C3 C17 -172.8(7) . . . . yes
C17 C3 C4 C5 167.7(14) . . . . yes
S1 C3 C4 C5 1.8(17) . . . . yes
C7 C2 C5 C8 173.2(9) . . . . yes
C1 C2 C5 C8 0.5(5) . . . . yes
S1 C2 C5 C8 178.8(4) . . . . yes
C7 C2 C5 C4 -5.6(13) . . . . yes
C1 C2 C5 C4 -178.3(10) . . . . yes
S1 C2 C5 C4 0.0(11) . . . . yes
C7 C2 C5 S2 -4.0(10) . . . . yes
C1 C2 C5 S2 -176.7(4) . . . . yes
S1 C2 C5 S2 1.5(5) . . . . yes
C3 C4 C5 C2 -1.2(17) . . . . yes
C3 C4 C5 C8 -179.3(7) . . . . yes
C3 C4 C5 S2 -157(19) . . . . yes
C6 S2 C5 C2 0.9(5) . . . . yes
C6 S2 C5 C8 -175.2(6) . . . . yes
C6 S2 C5 C4 26(17) . . . . yes
C5 S2 C6 C7 2.4(9) . . . . yes
C5 S2 C6 C17 179.3(7) . . . . yes
C17 C6 C7 C2 179.0(11) . . . . yes
S2 C6 C7 C2 -5.2(15) . . . . yes
C5 C2 C7 C6 5.9(15) . . . . yes
C1 C2 C7 C6 175.1(7) . . . . yes
S1 C2 C7 C6 -122(8) . . . . yes
C9 N2 C8 N1 -0.9(8) . . . . yes
C9 N2 C8 C5 175.6(4) . . . . yes
C1 N1 C8 N2 176.5(4) . . . . yes
C1 N1 C8 C5 -0.5(5) . . . . yes
C2 C5 C8 N2 -177.1(4) . . . . yes
C4 C5 C8 N2 1.1(16) . . . . yes
S2 C5 C8 N2 -0.8(8) . . . . yes
C2 C5 C8 N1 0.0(5) . . . . yes
C4 C5 C8 N1 178.1(14) . . . . yes
S2 C5 C8 N1 176.2(5) . . . . yes
C8 N2 C9 N3 -0.9(8) . . . . yes
C8 N2 C9 C10 -179.5(4) . . . . yes
C16 N3 C9 N2 -179.5(5) . . . . yes
C16 N3 C9 C10 -0.8(5) . . . . yes
N2 C9 C10 C13 -179.4(4) . . . . yes
N3 C9 C10 C13 1.8(5) . . . . yes
N2 C9 C10 C15 -6.9(16) . . . . yes
N3 C9 C10 C15 174.3(14) . . . . yes
N2 C9 C10 S3 1.4(9) . . . . yes
N3 C9 C10 S3 -177.5(5) . . . . yes
C11 S3 C10 C13 1.0(5) . . . . yes
C11 S3 C10 C15 -74(9) . . . . yes
C11 S3 C10 C9 -179.8(7) . . . . yes
C10 S3 C11 C12 -0.8(9) . . . . yes
C10 S3 C11 C23 175.4(7) . . . . yes
C23 C11 C12 C13 -172.9(14) . . . . yes
S3 C11 C12 C13 0.4(15) . . . . yes
C15 C10 C13 C16 -176.8(10) . . . . yes
C9 C10 C13 C16 -2.0(5) . . . . yes
S3 C10 C13 C16 177.4(4) . . . . yes
C15 C10 C13 C12 4.8(13) . . . . yes
C9 C10 C13 C12 179.6(10) . . . . yes
S3 C10 C13 C12 -0.9(11) . . . . yes
C15 C10 C13 S4 4.2(11) . . . . yes
C9 C10 C13 S4 179.0(4) . . . . yes
S3 C10 C13 S4 -1.5(5) . . . . yes
C11 C12 C13 C10 0.3(15) . . . . yes
C11 C12 C13 C16 -177.3(7) . . . . yes
C14 S4 C13 C10 -2.2(5) . . . . yes
C14 S4 C13 C16 179.4(7) . . . . yes
C13 S4 C14 C15 -0.4(10) . . . . yes
C13 S4 C14 C23 178.8(7) . . . . yes
C13 C10 C15 C14 -4.5(18) . . . . yes
C9 C10 C15 C14 -176.7(7) . . . . yes
S3 C10 C15 C14 102(9) . . . . yes
C23 C14 C15 C10 -176.1(11) . . . . yes
S4 C14 C15 C10 2.8(17) . . . . yes
C1 N4 C16 N3 -2.1(7) 3_656 . . . yes
C1 N4 C16 C13 179.5(4) 3_656 . . . yes
C9 N3 C16 N4 -179.1(4) . . . . yes
C9 N3 C16 C13 -0.5(5) . . . . yes
C10 C13 C16 N4 -179.7(4) . . . . yes
C12 C13 C16 N4 -2.1(16) . . . . yes
S4 C13 C16 N4 -1.2(8) . . . . yes
C10 C13 C16 N3 1.7(5) . . . . yes
C12 C13 C16 N3 179.3(14) . . . . yes
S4 C13 C16 N3 -179.8(5) . . . . yes
C7 C6 C17 C18 89.3(16) . . . . yes
S2 C6 C17 C18 -86.5(9) . . . . yes
C7 C6 C17 C3 -168(4) . . . . yes
S2 C6 C17 C3 17(3) . . . . yes
C4 C3 C17 C18 -69(2) . . . . yes
S1 C3 C17 C18 98.0(9) . . . . yes
C4 C3 C17 C6 -153(4) . . . . yes
S1 C3 C17 C6 14(3) . . . . yes
C6 C17 C18 C19 -171.2(7) . . . . yes
C3 C17 C18 C19 172.2(7) . . . . yes
C17 C18 C19 C20 177.0(7) . . . . yes
C18 C19 C20 C21 -177.2(7) . . . . yes
C19 C20 C21 C22 178.6(7) . . . . yes
C15 C14 C23 C24 101.7(18) . . . . yes
S4 C14 C23 C24 -77.2(9) . . . . yes
C15 C14 C23 C11 169(4) . . . . yes
S4 C14 C23 C11 -10(2) . . . . yes
C12 C11 C23 C24 -78.1(19) . . . . yes
S3 C11 C23 C24 108.1(8) . . . . yes
C12 C11 C23 C14 162(4) . . . . yes
S3 C11 C23 C14 -12(2) . . . . yes
C14 C23 C24 C25 -170.8(7) . . . . yes
C11 C23 C24 C25 172.6(7) . . . . yes
C23 C24 C25 C26 -176.2(6) . . . . yes
C24 C25 C26 C27 176.9(6) . . . . yes
C25 C26 C27 C28 -164.3(11) . . . . yes
