#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:47:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180316 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/30/7153065.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_7153065
loop_
_publ_author_name
'Ye, Qun'
'Chang, Jingjing'
'Huang, Kuo-Wei'
'Dai, Gaole'
'Chi, Chunyan'
_publ_section_title
;
 TCNQ-embedded heptacene and nonacene: synthesis, characterization and
 physical properties.
;
_journal_issue                   37
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6285
_journal_page_last               6291
_journal_paper_doi               10.1039/c3ob40796a
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C66 H42 Cl12 N8 S2'
_chemical_formula_weight         1436.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.087(2)
_cell_angle_beta                 91.163(2)
_cell_angle_gamma                105.935(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1259(11)
_cell_length_b                   11.1866(13)
_cell_length_c                   15.4918(17)
_cell_measurement_reflns_used    5068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.40
_cell_volume                     1644.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21459
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.8866
_exptl_absorpt_correction_T_min  0.7239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.810
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0885P)²+1.4568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                5788
_reflns_number_total             7560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob40796a.txt
_cod_data_source_block           c526
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153065
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 1.12318(6) 0.06599(6) 0.32180(4) 0.01598(15) Uani 1 1 d .
N1 N 0.5182(3) 0.4505(3) 0.75215(18) 0.0289(6) Uani 1 1 d .
N2 N 0.8735(3) 0.3258(3) 0.78926(17) 0.0282(6) Uani 1 1 d .
N3 N 1.1310(2) 0.4366(2) 0.37767(17) 0.0221(5) Uani 1 1 d .
N4 N 0.8282(3) 0.6342(2) 0.36606(18) 0.0251(5) Uani 1 1 d .
C1 C 1.0531(3) 0.0280(2) 0.41987(17) 0.0141(5) Uani 1 1 d .
C2 C 0.9618(3) 0.0915(2) 0.46214(17) 0.0141(5) Uani 1 1 d .
C3 C 0.9206(3) 0.1843(2) 0.42683(17) 0.0139(5) Uani 1 1 d .
H3A H 0.9537 0.2023 0.3726 0.017 Uiso 1 1 calc R
C4 C 0.8348(3) 0.2483(2) 0.46867(17) 0.0139(5) Uani 1 1 d .
C5 C 0.7901(3) 0.3454(2) 0.43464(17) 0.0137(5) Uani 1 1 d .
C6 C 0.6454(3) 0.3426(2) 0.44701(17) 0.0148(5) Uani 1 1 d .
C7 C 0.5631(3) 0.3662(3) 0.38335(18) 0.0174(5) Uani 1 1 d .
H7A H 0.6017 0.3919 0.3325 0.021 Uiso 1 1 calc R
C8 C 0.4244(3) 0.3520(3) 0.39440(19) 0.0202(6) Uani 1 1 d .
H8A H 0.3676 0.3665 0.3504 0.024 Uiso 1 1 calc R
C9 C 0.3685(3) 0.3172(3) 0.46904(19) 0.0196(6) Uani 1 1 d .
H9A H 0.2733 0.3074 0.4758 0.023 Uiso 1 1 calc R
C10 C 0.4496(3) 0.2962(2) 0.53430(18) 0.0170(5) Uani 1 1 d .
H10A H 0.4105 0.2737 0.5859 0.020 Uiso 1 1 calc R
C11 C 0.5888(3) 0.3083(2) 0.52373(18) 0.0154(5) Uani 1 1 d .
C12 C 0.6816(3) 0.2859(2) 0.58902(18) 0.0147(5) Uani 1 1 d .
C13 C 0.7807(3) 0.2202(2) 0.54961(17) 0.0146(5) Uani 1 1 d .
C14 C 0.8165(3) 0.1298(2) 0.58439(17) 0.0144(5) Uani 1 1 d .
H14A H 0.7793 0.1108 0.6374 0.017 Uiso 1 1 calc R
C15 C 0.9084(3) 0.0634(2) 0.54303(17) 0.0138(5) Uani 1 1 d .
C16 C 0.9868(3) -0.0231(3) 0.23958(18) 0.0182(5) Uani 1 1 d .
C17 C 0.9850(3) 0.0192(3) 0.1618(2) 0.0302(7) Uani 1 1 d .
H17A H 1.0527 0.0935 0.1548 0.036 Uiso 1 1 calc R
C18 C 0.8832(4) -0.0482(3) 0.0944(2) 0.0348(8) Uani 1 1 d .
H18A H 0.8827 -0.0183 0.0414 0.042 Uiso 1 1 calc R
C19 C 0.7824(3) -0.1574(3) 0.1010(2) 0.0264(6) Uani 1 1 d .
C20 C 0.7884(3) -0.1976(3) 0.1796(2) 0.0288(7) Uani 1 1 d .
H20A H 0.7211 -0.2723 0.1865 0.035 Uiso 1 1 calc R
C21 C 0.8893(3) -0.1325(3) 0.2483(2) 0.0255(6) Uani 1 1 d .
H21A H 0.8910 -0.1631 0.3010 0.031 Uiso 1 1 calc R
C22 C 0.6737(4) -0.2307(3) 0.0245(2) 0.0337(7) Uani 1 1 d .
C24 C 0.7385(5) -0.3123(5) -0.0427(3) 0.0564(12) Uani 1 1 d .
H24A H 0.7705 -0.3710 -0.0143 0.085 Uiso 1 1 calc R
H24B H 0.8169 -0.2572 -0.0650 0.085 Uiso 1 1 calc R
H24C H 0.6701 -0.3613 -0.0921 0.085 Uiso 1 1 calc R
C25 C 0.5486(4) -0.3174(4) 0.0556(2) 0.0404(8) Uani 1 1 d .
H25A H 0.5778 -0.3781 0.0833 0.061 Uiso 1 1 calc R
H25B H 0.4821 -0.3642 0.0047 0.061 Uiso 1 1 calc R
H25C H 0.5054 -0.2658 0.0987 0.061 Uiso 1 1 calc R
C23 C 0.6225(5) -0.1384(5) -0.0190(3) 0.0600(13) Uani 1 1 d .
H23A H 0.7008 -0.0810 -0.0397 0.090 Uiso 1 1 calc R
H23B H 0.5782 -0.0882 0.0243 0.090 Uiso 1 1 calc R
H23C H 0.5559 -0.1871 -0.0695 0.090 Uiso 1 1 calc R
C26 C 0.6818(3) 0.3272(2) 0.67743(18) 0.0165(5) Uani 1 1 d .
C27 C 0.5888(3) 0.3953(3) 0.71744(18) 0.0203(6) Uani 1 1 d .
C28 C 0.7888(3) 0.3233(3) 0.73913(19) 0.0197(6) Uani 1 1 d .
C29 C 0.8778(3) 0.4331(3) 0.39798(17) 0.0154(5) Uani 1 1 d .
C30 C 0.8453(3) 0.5422(3) 0.37770(18) 0.0175(5) Uani 1 1 d .
C31 C 1.0185(3) 0.4338(2) 0.38649(18) 0.0173(5) Uani 1 1 d .
C1S C 0.5665(4) 0.9879(4) 0.2513(3) 0.0451(9) Uani 1 1 d .
H1SA H 0.6070 0.9182 0.2242 0.054 Uiso 1 1 calc R
Cl1 Cl 0.56284(11) 0.99258(9) 0.36606(7) 0.0492(3) Uani 1 1 d .
Cl2 Cl 0.66886(10) 1.12809(8) 0.23064(6) 0.0414(2) Uani 1 1 d .
Cl3 Cl 0.95176(10) 0.34052(11) 0.16720(6) 0.0464(3) Uani 1 1 d .
C2S C 0.8757(3) 0.4254(3) 0.1077(2) 0.0308(7) Uani 1 1 d .
H2SA H 0.9398 0.5134 0.1154 0.037 Uiso 1 1 calc R
Cl4 Cl 0.72021(8) 0.43865(9) 0.15086(5) 0.0343(2) Uani 1 1 d .
Cl5 Cl 0.85153(10) 0.35384(10) -0.00533(6) 0.0454(2) Uani 1 1 d .
Cl6 Cl 0.39693(9) 0.94864(11) 0.20263(7) 0.0496(3) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 S1 C16 102.07(12) . .
C2 C1 C15 119.8(2) . 2_756
C2 C1 S1 120.10(19) . .
C15 C1 S1 120.06(19) 2_756 .
C1 C2 C3 121.5(2) . .
C1 C2 C15 120.0(2) . .
C3 C2 C15 118.5(2) . .
C4 C3 C2 121.7(2) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C13 120.0(2) . .
C3 C4 C5 123.5(2) . .
C13 C4 C5 116.5(2) . .
C29 C5 C4 122.0(2) . .
C29 C5 C6 123.4(2) . .
C4 C5 C6 114.5(2) . .
C7 C6 C11 120.0(2) . .
C7 C6 C5 121.8(2) . .
C11 C6 C5 118.2(2) . .
C8 C7 C6 119.8(3) . .
C8 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
C9 C8 C7 120.3(2) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C10 120.8(2) . .
C8 C9 H9A 119.6 . .
C10 C9 H9A 119.6 . .
C9 C10 C11 119.7(2) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C10 C11 C6 119.5(2) . .
C10 C11 C12 123.2(2) . .
C6 C11 C12 117.3(2) . .
C26 C12 C13 122.2(2) . .
C26 C12 C11 123.7(2) . .
C13 C12 C11 114.1(2) . .
C14 C13 C4 119.7(2) . .
C14 C13 C12 122.4(2) . .
C4 C13 C12 117.8(2) . .
C13 C14 C15 121.5(2) . .
C13 C14 H14A 119.2 . .
C15 C14 H14A 119.2 . .
C1 C15 C14 121.2(2) 2_756 .
C1 C15 C2 120.2(2) 2_756 .
C14 C15 C2 118.6(2) . .
C21 C16 C17 119.7(3) . .
C21 C16 S1 123.6(2) . .
C17 C16 S1 116.6(2) . .
C16 C17 C18 119.3(3) . .
C16 C17 H17A 120.4 . .
C18 C17 H17A 120.4 . .
C19 C18 C17 122.7(3) . .
C19 C18 H18A 118.6 . .
C17 C18 H18A 118.6 . .
C18 C19 C20 116.4(3) . .
C18 C19 C22 121.2(3) . .
C20 C19 C22 122.4(3) . .
C19 C20 C21 122.3(3) . .
C19 C20 H20A 118.8 . .
C21 C20 H20A 118.8 . .
C16 C21 C20 119.5(3) . .
C16 C21 H21A 120.2 . .
C20 C21 H21A 120.2 . .
C24 C22 C25 108.7(3) . .
C24 C22 C19 108.0(3) . .
C25 C22 C19 111.7(3) . .
C24 C22 C23 110.1(4) . .
C25 C22 C23 107.5(3) . .
C19 C22 C23 110.7(3) . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C12 C26 C27 123.2(2) . .
C12 C26 C28 122.3(2) . .
C27 C26 C28 113.8(2) . .
N1 C27 C26 177.3(3) . .
N2 C28 C26 176.9(3) . .
C5 C29 C31 122.4(2) . .
C5 C29 C30 123.7(2) . .
C31 C29 C30 113.5(2) . .
N4 C30 C29 174.7(3) . .
N3 C31 C29 178.8(3) . .
Cl2 C1S Cl6 112.1(2) . .
Cl2 C1S Cl1 112.0(2) . .
Cl6 C1S Cl1 109.6(2) . .
Cl2 C1S H1SA 107.6 . .
Cl6 C1S H1SA 107.6 . .
Cl1 C1S H1SA 107.6 . .
Cl5 C2S Cl4 111.53(18) . .
Cl5 C2S Cl3 111.0(2) . .
Cl4 C2S Cl3 110.05(17) . .
Cl5 C2S H2SA 108.1 . .
Cl4 C2S H2SA 108.1 . .
Cl3 C2S H2SA 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.772(3) .
S1 C16 1.779(3) .
N1 C27 1.141(4) .
N2 C28 1.135(4) .
N3 C31 1.143(4) .
N4 C30 1.138(4) .
C1 C2 1.407(3) .
C1 C15 1.408(4) 2_756
C2 C3 1.421(3) .
C2 C15 1.435(4) .
C3 C4 1.362(4) .
C3 H3A 0.9500 .
C4 C13 1.438(4) .
C4 C5 1.471(3) .
C5 C29 1.360(4) .
C5 C6 1.474(3) .
C6 C7 1.390(4) .
C6 C11 1.409(4) .
C7 C8 1.388(4) .
C7 H7A 0.9500 .
C8 C9 1.380(4) .
C8 H8A 0.9500 .
C9 C10 1.387(4) .
C9 H9A 0.9500 .
C10 C11 1.395(4) .
C10 H10A 0.9500 .
C11 C12 1.472(4) .
C12 C26 1.350(4) .
C12 C13 1.471(3) .
C13 C14 1.365(4) .
C14 C15 1.426(3) .
C14 H14A 0.9500 .
C15 C1 1.408(4) 2_756
C16 C21 1.379(4) .
C16 C17 1.384(4) .
C17 C18 1.386(5) .
C17 H17A 0.9500 .
C18 C19 1.384(5) .
C18 H18A 0.9500 .
C19 C20 1.388(4) .
C19 C22 1.528(4) .
C20 C21 1.390(4) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C24 1.518(5) .
C22 C25 1.524(5) .
C22 C23 1.536(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C26 C27 1.440(4) .
C26 C28 1.446(4) .
C29 C31 1.437(4) .
C29 C30 1.441(4) .
C1S Cl2 1.722(4) .
C1S Cl6 1.762(4) .
C1S Cl1 1.769(4) .
C1S H1SA 1.0000 .
Cl3 C2S 1.756(3) .
C2S Cl5 1.748(3) .
C2S Cl4 1.754(3) .
C2S H2SA 1.0000 .
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_4
C16 S1 C1 C2 -80.9(2) . .
C16 S1 C1 C15 100.8(2) . 2_756
C15 C1 C2 C3 180.0(2) 2_756 .
S1 C1 C2 C3 1.7(3) . .
C15 C1 C2 C15 0.2(4) 2_756 .
S1 C1 C2 C15 -178.10(19) . .
C1 C2 C3 C4 -178.4(2) . .
C15 C2 C3 C4 1.4(4) . .
C2 C3 C4 C13 -1.6(4) . .
C2 C3 C4 C5 179.7(2) . .
C3 C4 C5 C29 -40.9(4) . .
C13 C4 C5 C29 140.4(3) . .
C3 C4 C5 C6 141.5(3) . .
C13 C4 C5 C6 -37.2(3) . .
C29 C5 C6 C7 40.0(4) . .
C4 C5 C6 C7 -142.5(3) . .
C29 C5 C6 C11 -143.4(3) . .
C4 C5 C6 C11 34.2(3) . .
C11 C6 C7 C8 -2.0(4) . .
C5 C6 C7 C8 174.6(3) . .
C6 C7 C8 C9 1.3(4) . .
C7 C8 C9 C10 0.3(4) . .
C8 C9 C10 C11 -1.1(4) . .
C9 C10 C11 C6 0.4(4) . .
C9 C10 C11 C12 -179.0(3) . .
C7 C6 C11 C10 1.2(4) . .
C5 C6 C11 C10 -175.6(2) . .
C7 C6 C11 C12 -179.4(2) . .
C5 C6 C11 C12 3.9(4) . .
C10 C11 C12 C26 -42.3(4) . .
C6 C11 C12 C26 138.2(3) . .
C10 C11 C12 C13 140.9(3) . .
C6 C11 C12 C13 -38.5(3) . .
C3 C4 C13 C14 0.4(4) . .
C5 C4 C13 C14 179.2(2) . .
C3 C4 C13 C12 -176.1(2) . .
C5 C4 C13 C12 2.6(3) . .
C26 C12 C13 C14 41.8(4) . .
C11 C12 C13 C14 -141.4(3) . .
C26 C12 C13 C4 -141.8(3) . .
C11 C12 C13 C4 35.1(3) . .
C4 C13 C14 C15 1.0(4) . .
C12 C13 C14 C15 177.3(2) . .
C13 C14 C15 C1 178.8(2) . 2_756
C13 C14 C15 C2 -1.2(4) . .
C1 C2 C15 C1 -0.2(4) . 2_756
C3 C2 C15 C1 -180.0(2) . 2_756
C1 C2 C15 C14 179.7(2) . .
C3 C2 C15 C14 0.0(4) . .
C1 S1 C16 C21 -26.1(3) . .
C1 S1 C16 C17 156.8(2) . .
C21 C16 C17 C18 1.1(5) . .
S1 C16 C17 C18 178.4(3) . .
C16 C17 C18 C19 -0.2(5) . .
C17 C18 C19 C20 -0.4(5) . .
C17 C18 C19 C22 -178.7(3) . .
C18 C19 C20 C21 0.2(5) . .
C22 C19 C20 C21 178.5(3) . .
C17 C16 C21 C20 -1.3(5) . .
S1 C16 C21 C20 -178.4(2) . .
C19 C20 C21 C16 0.7(5) . .
C18 C19 C22 C24 79.7(4) . .
C20 C19 C22 C24 -98.5(4) . .
C18 C19 C22 C25 -160.8(3) . .
C20 C19 C22 C25 21.0(5) . .
C18 C19 C22 C23 -41.0(5) . .
C20 C19 C22 C23 140.8(4) . .
C13 C12 C26 C27 178.0(2) . .
C11 C12 C26 C27 1.5(4) . .
C13 C12 C26 C28 7.4(4) . .
C11 C12 C26 C28 -169.1(2) . .
C12 C26 C27 N1 -166(7) . .
C28 C26 C27 N1 5(7) . .
C12 C26 C28 N2 130(6) . .
C27 C26 C28 N2 -42(6) . .
C4 C5 C29 C31 2.7(4) . .
C6 C5 C29 C31 -179.9(2) . .
C4 C5 C29 C30 -169.1(2) . .
C6 C5 C29 C30 8.3(4) . .
C5 C29 C30 N4 120(3) . .
C31 C29 C30 N4 -52(3) . .
C5 C29 C31 N3 -145(13) . .
C30 C29 C31 N3 28(14) . .
