#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:36:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180512 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218126.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_7218126
loop_
_publ_author_name
'Ueji, Kan'
'Ichimura, Shuhei'
'Tamaki, Yoshinori'
'Miyamura, Kazuo'
_publ_section_title
;
 Effects of alkyl chain substitution on the crystal structure of
 benzothiazole-derived squarylium dyes
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              10139
_journal_paper_doi               10.1039/C4CE01571A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C56 H84 N2 O2 S2'
_chemical_formula_sum            'C56 H84 N2 O2 S2'
_chemical_formula_weight         881.37
_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                90.701(2)
_cell_angle_beta                 94.869(3)
_cell_angle_gamma                113.934(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7947(10)
_cell_length_b                   9.4518(12)
_cell_length_c                   18.843(3)
_cell_measurement_reflns_used    721
_cell_measurement_temperature    173
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.36
_cell_volume                     1262.6(3)
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.1707
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XPREP;Bruker AXS 2000
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0491
_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)+(0.0515P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                2396
_reflns_number_total             5437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01571a2.cif
_cod_data_source_block           sq18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7218117--7218126.cif.
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7218126
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
C1 C -0.4724(4) 0.0588(3) 0.38950(16) 0.0251(7) Uani 1 1 d .
C2 C -0.3212(4) 0.1721(3) 0.36099(17) 0.0326(8) Uani 1 1 d .
H2 H -0.2178 0.1519 0.3480 0.039 Uiso 1 1 calc R
C3 C -0.3258(5) 0.3154(4) 0.35204(18) 0.0372(9) Uani 1 1 d .
H3 H -0.2234 0.3950 0.3328 0.045 Uiso 1 1 calc R
C4 C -0.4752(5) 0.3456(4) 0.37026(17) 0.0382(9) Uani 1 1 d .
H4 H -0.4733 0.4457 0.3637 0.046 Uiso 1 1 calc R
C5 C -0.6276(4) 0.2335(4) 0.39792(17) 0.0331(8) Uani 1 1 d .
H5 H -0.7306 0.2545 0.4107 0.040 Uiso 1 1 calc R
C6 C -0.6245(4) 0.0892(3) 0.40637(15) 0.0240(7) Uani 1 1 d .
C7 C -0.6608(4) -0.1799(3) 0.43164(16) 0.0246(7) Uani 1 1 d .
C8 C -0.7154(4) -0.3327(3) 0.44905(16) 0.0281(8) Uani 1 1 d .
H8 H -0.6319 -0.3799 0.4403 0.034 Uiso 1 1 calc R
C9 C -0.8806(4) -0.4241(3) 0.47816(16) 0.0262(7) Uani 1 1 d .
C10 C -0.9472(4) -0.5839(3) 0.50070(17) 0.0311(8) Uani 1 1 d .
C11 C -0.3483(4) -0.1481(3) 0.39332(16) 0.0256(7) Uani 1 1 d .
H11A H -0.3459 -0.2201 0.4307 0.031 Uiso 1 1 calc R
H11B H -0.2234 -0.0595 0.3972 0.031 Uiso 1 1 calc R
C12 C -0.3846(4) -0.2308(3) 0.32073(16) 0.0267(7) Uani 1 1 d .
H12A H -0.4209 -0.1699 0.2847 0.032 Uiso 1 1 calc R
H12B H -0.4917 -0.3332 0.3213 0.032 Uiso 1 1 calc R
C13 C -0.2116(4) -0.2541(3) 0.29872(16) 0.0277(8) Uani 1 1 d .
H13A H -0.1484 -0.2807 0.3410 0.033 Uiso 1 1 calc R
H13B H -0.2545 -0.3423 0.2631 0.033 Uiso 1 1 calc R
C14 C -0.0702(4) -0.1111(3) 0.26730(16) 0.0286(8) Uani 1 1 d .
H14A H -0.1370 -0.0784 0.2282 0.034 Uiso 1 1 calc R
H14B H -0.0186 -0.0258 0.3046 0.034 Uiso 1 1 calc R
C15 C 0.0925(4) -0.1356(3) 0.23848(16) 0.0285(8) Uani 1 1 d .
H15A H 0.1670 -0.1580 0.2785 0.034 Uiso 1 1 calc R
H15B H 0.0407 -0.2274 0.2047 0.034 Uiso 1 1 calc R
C16 C 0.2226(4) 0.0026(3) 0.20085(17) 0.0319(8) Uani 1 1 d .
H16A H 0.1462 0.0293 0.1630 0.038 Uiso 1 1 calc R
H16B H 0.2805 0.0924 0.2356 0.038 Uiso 1 1 calc R
C17 C 0.3786(4) -0.0236(3) 0.16750(17) 0.0309(8) Uani 1 1 d .
H17A H 0.4593 -0.0442 0.2058 0.037 Uiso 1 1 calc R
H17B H 0.3207 -0.1174 0.1350 0.037 Uiso 1 1 calc R
C18 C 0.5025(4) 0.1098(3) 0.12613(17) 0.0322(8) Uani 1 1 d .
H18A H 0.5627 0.2035 0.1586 0.039 Uiso 1 1 calc R
H18B H 0.4223 0.1316 0.0880 0.039 Uiso 1 1 calc R
C19 C 0.6553(4) 0.0788(3) 0.09266(17) 0.0313(8) Uani 1 1 d .
H19A H 0.7364 0.0586 0.1309 0.038 Uiso 1 1 calc R
H19B H 0.5949 -0.0160 0.0609 0.038 Uiso 1 1 calc R
C20 C 0.7780(4) 0.2102(3) 0.05022(16) 0.0300(8) Uani 1 1 d .
H20A H 0.8338 0.3060 0.0815 0.036 Uiso 1 1 calc R
H20B H 0.6974 0.2275 0.0108 0.036 Uiso 1 1 calc R
C21 C 0.9364(4) 0.1830(3) 0.01900(17) 0.0307(8) Uani 1 1 d .
H21A H 1.0161 0.1643 0.0583 0.037 Uiso 1 1 calc R
H21B H 0.8806 0.0881 -0.0129 0.037 Uiso 1 1 calc R
C22 C 1.0605(4) 0.3161(3) -0.02261(17) 0.0310(8) Uani 1 1 d .
H22A H 0.9810 0.3338 -0.0623 0.037 Uiso 1 1 calc R
H22B H 1.1150 0.4112 0.0091 0.037 Uiso 1 1 calc R
C23 C 1.2197(4) 0.2898(3) -0.05293(17) 0.0317(8) Uani 1 1 d .
H23A H 1.1649 0.1961 -0.0855 0.038 Uiso 1 1 calc R
H23B H 1.2971 0.2694 -0.0133 0.038 Uiso 1 1 calc R
C24 C 1.3474(4) 0.4242(3) -0.09318(17) 0.0303(8) Uani 1 1 d .
H24A H 1.2707 0.4430 -0.1336 0.036 Uiso 1 1 calc R
H24B H 1.3999 0.5186 -0.0610 0.036 Uiso 1 1 calc R
C25 C 1.5088(4) 0.3986(3) -0.12176(16) 0.0308(8) Uani 1 1 d .
H25A H 1.4563 0.3027 -0.1530 0.037 Uiso 1 1 calc R
H25B H 1.5871 0.3822 -0.0812 0.037 Uiso 1 1 calc R
C26 C 1.6343(4) 0.5308(3) -0.16346(17) 0.0310(8) Uani 1 1 d .
H26A H 1.6833 0.6275 -0.1329 0.037 Uiso 1 1 calc R
H26B H 1.5574 0.5445 -0.2052 0.037 Uiso 1 1 calc R
C27 C 1.8000(4) 0.5057(4) -0.18935(17) 0.0357(8) Uani 1 1 d .
H27A H 1.8791 0.4955 -0.1475 0.043 Uiso 1 1 calc R
H27B H 1.7510 0.4069 -0.2184 0.043 Uiso 1 1 calc R
C28 C 1.9222(5) 0.6346(4) -0.2332(2) 0.0574(11) Uani 1 1 d .
H28A H 1.8489 0.6378 -0.2776 0.086 Uiso 1 1 calc R
H28B H 2.0317 0.6155 -0.2444 0.086 Uiso 1 1 calc R
H28C H 1.9652 0.7339 -0.2060 0.086 Uiso 1 1 calc R
N1 N -0.4942(3) -0.0916(3) 0.40515(13) 0.0240(6) Uani 1 1 d .
O1 O -0.8799(3) -0.6808(2) 0.50133(13) 0.0502(7) Uani 1 1 d .
S1 S -0.79543(11) -0.07231(9) 0.44102(4) 0.0266(2) 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'
O O 0.0106 0.0060 '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
C2 C1 C6 120.3(3) . .
C2 C1 N1 127.4(3) . .
C6 C1 N1 112.3(3) . .
C3 C2 C1 117.8(3) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C4 C3 C2 121.6(3) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 121.3(3) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 117.3(3) . .
C4 C5 H5 121.3 . .
C6 C5 H5 121.3 . .
C5 C6 C1 121.6(3) . .
C5 C6 S1 127.2(2) . .
C1 C6 S1 111.1(2) . .
N1 C7 C8 125.0(3) . .
N1 C7 S1 110.6(2) . .
C8 C7 S1 124.5(2) . .
C7 C8 C9 126.4(3) . .
C7 C8 H8 116.8 . .
C9 C8 H8 116.8 . .
C8 C9 C10 140.1(3) . 2_346
C8 C9 C10 130.4(3) . .
C10 C9 C10 89.5(3) 2_346 .
O1 C10 C9 136.2(3) . 2_346
O1 C10 C9 133.3(3) . .
C9 C10 C9 90.5(3) 2_346 .
N1 C11 C12 111.5(2) . .
N1 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N1 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C11 C12 C13 112.7(2) . .
C11 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
C11 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C14 C13 C12 112.7(2) . .
C14 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C15 C14 C13 113.9(2) . .
C15 C14 H14A 108.8 . .
C13 C14 H14A 108.8 . .
C15 C14 H14B 108.8 . .
C13 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
C16 C15 C14 113.6(2) . .
C16 C15 H15A 108.9 . .
C14 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C14 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C17 C16 C15 114.3(2) . .
C17 C16 H16A 108.7 . .
C15 C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
C15 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C18 C17 C16 114.9(2) . .
C18 C17 H17A 108.5 . .
C16 C17 H17A 108.5 . .
C18 C17 H17B 108.5 . .
C16 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C17 C18 C19 113.4(2) . .
C17 C18 H18A 108.9 . .
C19 C18 H18A 108.9 . .
C17 C18 H18B 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C20 C19 C18 113.9(2) . .
C20 C19 H19A 108.8 . .
C18 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
C18 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C19 C20 C21 114.3(2) . .
C19 C20 H20A 108.7 . .
C21 C20 H20A 108.7 . .
C19 C20 H20B 108.7 . .
C21 C20 H20B 108.7 . .
H20A C20 H20B 107.6 . .
C22 C21 C20 114.0(2) . .
C22 C21 H21A 108.7 . .
C20 C21 H21A 108.7 . .
C22 C21 H21B 108.7 . .
C20 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C23 C22 C21 114.0(2) . .
C23 C22 H22A 108.7 . .
C21 C22 H22A 108.7 . .
C23 C22 H22B 108.7 . .
C21 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
C22 C23 C24 114.4(2) . .
C22 C23 H23A 108.7 . .
C24 C23 H23A 108.7 . .
C22 C23 H23B 108.7 . .
C24 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C25 C24 C23 114.0(2) . .
C25 C24 H24A 108.7 . .
C23 C24 H24A 108.7 . .
C25 C24 H24B 108.7 . .
C23 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C24 C25 C26 114.3(2) . .
C24 C25 H25A 108.7 . .
C26 C25 H25A 108.7 . .
C24 C25 H25B 108.7 . .
C26 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C25 C26 C27 113.5(2) . .
C25 C26 H26A 108.9 . .
C27 C26 H26A 108.9 . .
C25 C26 H26B 108.9 . .
C27 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
C28 C27 C26 113.9(3) . .
C28 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C7 N1 C1 114.7(2) . .
C7 N1 C11 123.5(2) . .
C1 N1 C11 121.9(2) . .
C6 S1 C7 91.24(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.387(4) .
C1 C6 1.388(4) .
C1 N1 1.400(3) .
C2 C3 1.381(4) .
C2 H2 0.9500 .
C3 C4 1.375(4) .
C3 H3 0.9500 .
C4 C5 1.380(4) .
C4 H4 0.9500 .
C5 C6 1.385(4) .
C5 H5 0.9500 .
C6 S1 1.747(3) .
C7 N1 1.369(3) .
C7 C8 1.382(4) .
C7 S1 1.749(3) .
C8 C9 1.391(4) .
C8 H8 0.9500 .
C9 C10 1.462(4) 2_346
C9 C10 1.466(4) .
C10 O1 1.226(3) .
C10 C9 1.462(4) 2_346
C11 N1 1.470(3) .
C11 C12 1.513(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.540(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.521(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.520(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.519(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.518(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.514(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.519(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.513(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.521(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.516(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.515(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.518(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.514(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.516(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.522(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.513(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
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
C6 C1 C2 C3 1.7(4) . .
N1 C1 C2 C3 -177.8(3) . .
C1 C2 C3 C4 -0.3(5) . .
C2 C3 C4 C5 -0.4(5) . .
C3 C4 C5 C6 -0.2(5) . .
C4 C5 C6 C1 1.6(5) . .
C4 C5 C6 S1 179.0(2) . .
C2 C1 C6 C5 -2.4(5) . .
N1 C1 C6 C5 177.2(3) . .
C2 C1 C6 S1 179.8(2) . .
N1 C1 C6 S1 -0.6(3) . .
N1 C7 C8 C9 177.8(3) . .
S1 C7 C8 C9 -1.8(5) . .
C7 C8 C9 C10 2.7(6) . 2_346
C7 C8 C9 C10 -177.5(3) . .
C8 C9 C10 O1 0.7(6) . .
C10 C9 C10 O1 -179.4(5) 2_346 .
C8 C9 C10 C9 -179.9(4) . 2_346
C10 C9 C10 C9 0.0 2_346 2_346
N1 C11 C12 C13 165.2(2) . .
C11 C12 C13 C14 -82.2(3) . .
C12 C13 C14 C15 -174.4(3) . .
C13 C14 C15 C16 174.4(3) . .
C14 C15 C16 C17 -176.2(3) . .
C15 C16 C17 C18 176.6(3) . .
C16 C17 C18 C19 -179.2(3) . .
C17 C18 C19 C20 179.1(3) . .
C18 C19 C20 C21 177.6(3) . .
C19 C20 C21 C22 -179.2(3) . .
C20 C21 C22 C23 179.3(3) . .
C21 C22 C23 C24 -178.6(3) . .
C22 C23 C24 C25 178.6(3) . .
C23 C24 C25 C26 178.7(3) . .
C24 C25 C26 C27 177.8(3) . .
C25 C26 C27 C28 178.0(3) . .
C8 C7 N1 C1 178.2(3) . .
S1 C7 N1 C1 -2.1(3) . .
C8 C7 N1 C11 -1.5(4) . .
S1 C7 N1 C11 178.1(2) . .
C2 C1 N1 C7 -178.7(3) . .
C6 C1 N1 C7 1.8(4) . .
C2 C1 N1 C11 1.1(4) . .
C6 C1 N1 C11 -178.5(3) . .
C12 C11 N1 C7 86.4(3) . .
C12 C11 N1 C1 -93.2(3) . .
C5 C6 S1 C7 -178.1(3) . .
C1 C6 S1 C7 -0.5(2) . .
N1 C7 S1 C6 1.5(2) . .
C8 C7 S1 C6 -178.8(3) . .
