#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/67/1516700.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_1516700
loop_
_publ_author_name
'Bayliss, Sam L.'
'Cole, Jacqueline M.'
'Waddell, Paul G.'
'McKechnie, Scott'
'Liu, Xiaogang'
_publ_section_title
;
 Predicting Solar-Cell Dyes for Cosensitization
;
_journal_issue                   26
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              14082
_journal_paper_doi               10.1021/jp501159g
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C28 H33 N2 S1, Cl1 O4, 0.5(C1 Cl2)'
_chemical_formula_sum            'C28.5 H33 Cl2 N2 O4 S'
_chemical_formula_weight         570.53
_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_date             2013-04-12T14:23:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.575(3)
_cell_angle_beta                 111.360(2)
_cell_angle_gamma                105.870(4)
_cell_formula_units_Z            2
_cell_length_a                   9.770(4)
_cell_length_b                   12.728(5)
_cell_length_c                   13.240(5)
_cell_measurement_reflns_used    4156
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      2.1
_cell_volume                     1408.4(10)
_computing_cell_refinement
;
        CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
        CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
        CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
        Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10558
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.25
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, 1995'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0617P)²+0.2776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                5395
_reflns_number_total             6233
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            jp501159g_si_003.cif
_cod_data_source_block           LDS821
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 1516695--1516701.cif.
;
_cod_original_formula_sum        'C28.50 H33 Cl2 N2 O4 S1'
_cod_database_code               1516700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.5194(3) 0.53443(16) 1.20028(17) 0.0453(5) Uani d . 1 C
C2 0.6692(3) 0.52518(16) 1.23703(17) 0.0460(5) Uani d . 1 C
H2 0.6968 0.4841 1.288 0.055 Uiso calc R 1 H
C3 0.7757(2) 0.57692(15) 1.19768(15) 0.0374(4) Uani d . 1 C
H3 0.8748 0.5713 1.2247 0.045 Uiso calc R 1 H
C4 0.7391(2) 0.63743(14) 1.11863(13) 0.0303(3) Uani d . 1 C
C5 0.5871(2) 0.64309(14) 1.07952(15) 0.0331(4) Uani d . 1 C
H5 0.5579 0.6808 1.0255 0.04 Uiso calc R 1 H
C6 0.4806(2) 0.59406(15) 1.11934(16) 0.0398(4) Uani d . 1 C
H6 0.3818 0.6003 1.0926 0.048 Uiso calc R 1 H
C7 0.4468(4) 0.4179(2) 1.3162(2) 0.0823(9) Uani d . 1 C
H7A 0.3551 0.3839 1.3276 0.124 Uiso calc R 1 H
H7B 0.5333 0.4642 1.388 0.124 Uiso calc R 1 H
H7C 0.4738 0.3587 1.2821 0.124 Uiso calc R 1 H
C8 0.2717(3) 0.5133(2) 1.2156(3) 0.0754(9) Uani d . 1 C
H8A 0.2219 0.4862 1.2616 0.113 Uiso calc R 1 H
H8B 0.2012 0.4758 1.1368 0.113 Uiso calc R 1 H
H8C 0.2973 0.5944 1.2308 0.113 Uiso calc R 1 H
C9 0.85465(18) 0.69177(13) 1.08040(13) 0.0282(3) Uani d . 1 C
H9 0.9521 0.6839 1.111 0.034 Uiso calc R 1 H
C10 0.83518(17) 0.75250(13) 1.00503(13) 0.0276(3) Uani d . 1 C
H10 0.7372 0.7594 0.9733 0.033 Uiso calc R 1 H
C11 0.95181(17) 0.80790(13) 0.96881(12) 0.0257(3) Uani d . 1 C
C12 0.91183(17) 0.86408(13) 0.89006(13) 0.0268(3) Uani d . 1 C
H12 0.8094 0.8637 0.8609 0.032 Uiso calc R 1 H
C13 1.01831(16) 0.92402(13) 0.84922(12) 0.0242(3) Uani d . 1 C
C14 1.18412(17) 0.92383(14) 0.89725(13) 0.0265(3) Uani d . 1 C
H14A 1.2519 0.9933 0.9597 0.032 Uiso calc R 1 H
H14B 1.2221 0.925 0.839 0.032 Uiso calc R 1 H
C15 1.19835(17) 0.82031(14) 0.94002(13) 0.0274(3) Uani d . 1 C
C16 1.11709(18) 0.80691(15) 1.01947(13) 0.0290(3) Uani d . 1 C
H16A 1.1128 0.7355 1.0372 0.035 Uiso calc R 1 H
H16B 1.1798 0.8686 1.09 0.035 Uiso calc R 1 H
C17 0.96160(16) 0.97828(13) 0.77090(12) 0.0251(3) Uani d . 1 C
H17 0.8574 0.9725 0.75 0.03 Uiso calc R 1 H
C18 1.04282(17) 1.04242(13) 0.71770(12) 0.0247(3) Uani d . 1 C
C19 1.07333(18) 1.14159(13) 0.59079(13) 0.0273(3) Uani d . 1 C
C20 1.22774(18) 1.14668(13) 0.64853(13) 0.0276(3) Uani d . 1 C
C21 1.3474(2) 1.19986(14) 0.61946(14) 0.0327(3) Uani d . 1 C
H21 1.4499 1.2029 0.658 0.039 Uiso calc R 1 H
C22 1.3085(2) 1.24782(14) 0.53169(15) 0.0355(4) Uani d . 1 C
H22 1.386 1.2839 0.5108 0.043 Uiso calc R 1 H
C23 1.1538(2) 1.24267(15) 0.47385(14) 0.0367(4) Uani d . 1 C
H23 1.1306 1.2752 0.4148 0.044 Uiso calc R 1 H
C24 1.0338(2) 1.19026(15) 0.50219(14) 0.0342(4) Uani d . 1 C
H24 0.9316 1.1877 0.4637 0.041 Uiso calc R 1 H
C25 0.80240(17) 1.06698(14) 0.58242(13) 0.0281(3) Uani d . 1 C
H25A 0.743 0.9992 0.5941 0.034 Uiso calc R 1 H
H25B 0.7647 1.055 0.5012 0.034 Uiso calc R 1 H
C26 0.77308(19) 1.16950(15) 0.63460(14) 0.0342(4) Uani d . 1 C
H26A 0.6643 1.1598 0.5944 0.051 Uiso calc R 1 H
H26B 0.839 1.2378 0.6294 0.051 Uiso calc R 1 H
H26C 0.7974 1.1757 0.7129 0.051 Uiso calc R 1 H
C27 1.1236(2) 0.71202(15) 0.83873(15) 0.0363(4) Uani d . 1 C
H27A 1.0143 0.6992 0.7959 0.055 Uiso calc R 1 H
H27B 1.1324 0.6476 0.8659 0.055 Uiso calc R 1 H
H27C 1.1774 0.7214 0.7911 0.055 Uiso calc R 1 H
C28 1.37391(19) 0.84204(17) 1.00633(16) 0.0372(4) Uani d . 1 C
H28A 1.4246 0.8479 0.9564 0.056 Uiso calc R 1 H
H28B 1.3847 0.7798 1.0367 0.056 Uiso calc R 1 H
H28C 1.4224 0.912 1.0674 0.056 Uiso calc R 1 H
N1 0.4138(3) 0.48860(17) 1.24185(18) 0.0633(6) Uani d . 1 N
N2 0.97228(14) 1.08264(11) 0.63246(10) 0.0248(3) Uani d . 1 N
S1 1.24159(4) 1.07774(3) 0.75206(3) 0.02701(11) Uani d . 1 S
Cl1 0.48051(4) 0.88629(4) 0.69853(3) 0.03307(12) Uani d . 1 Cl
O1 0.31558(15) 0.81867(14) 0.65189(13) 0.0558(4) Uani d . 1 O
O2 0.55387(18) 0.83911(14) 0.63595(12) 0.0528(4) Uani d . 1 O
O3 0.49706(18) 1.00045(13) 0.69125(13) 0.0511(4) Uani d . 1 O
O4 0.55549(17) 0.88909(14) 0.81536(11) 0.0511(4) Uani d . 1 O
C1S 0.0785(7) 0.5440(7) 1.4629(7) 0.0367(15) Uani d P 0.5 C
Cl1S 0.1405(4) 0.52628(17) 1.43675(17) 0.0817(6) Uani d P 0.5 Cl
Cl2S 0.0815(6) 0.5558(4) 1.4880(4) 0.155(2) Uani d P 0.5 Cl
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'
Cl Cl 0.1484 0.1585 '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'
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
N1 C1 C2 121.9(2) . .
N1 C1 C6 120.5(2) . .
C2 C1 C6 117.67(16) . .
C3 C2 C1 120.47(18) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 122.24(19) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C3 C4 C5 116.90(15) . .
C3 C4 C9 120.63(16) . .
C5 C4 C9 122.48(15) . .
C6 C5 C4 121.73(17) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 120.94(19) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C4 126.77(15) . .
C10 C9 H9 116.6 . .
C4 C9 H9 116.6 . .
C9 C10 C11 126.42(14) . .
C9 C10 H10 116.8 . .
C11 C10 H10 116.8 . .
C12 C11 C10 118.98(14) . .
C12 C11 C16 120.01(13) . .
C10 C11 C16 120.98(14) . .
C11 C12 C13 124.00(13) . .
C11 C12 H12 118 . .
C13 C12 H12 118 . .
C17 C13 C12 117.34(13) . .
C17 C13 C14 125.26(13) . .
C12 C13 C14 117.39(13) . .
C13 C14 C15 114.01(12) . .
C13 C14 H14A 108.8 . .
C15 C14 H14A 108.8 . .
C13 C14 H14B 108.8 . .
C15 C14 H14B 108.8 . .
H14A C14 H14B 107.6 . .
C28 C15 C27 109.23(14) . .
C28 C15 C16 109.13(13) . .
C27 C15 C16 110.74(14) . .
C28 C15 C14 108.45(13) . .
C27 C15 C14 109.78(13) . .
C16 C15 C14 109.47(13) . .
C11 C16 C15 112.96(13) . .
C11 C16 H16A 109 . .
C15 C16 H16A 109 . .
C11 C16 H16B 109 . .
C15 C16 H16B 109 . .
H16A C16 H16B 107.8 . .
C13 C17 C18 128.02(14) . .
C13 C17 H17 116 . .
C18 C17 H17 116 . .
N2 C18 C17 123.72(13) . .
N2 C18 S1 111.32(11) . .
C17 C18 S1 124.95(11) . .
C24 C19 C20 120.85(15) . .
C24 C19 N2 127.37(15) . .
C20 C19 N2 111.77(14) . .
C21 C20 C19 121.36(15) . .
C21 C20 S1 127.80(13) . .
C19 C20 S1 110.83(12) . .
C22 C21 C20 117.90(16) . .
C22 C21 H21 121 . .
C20 C21 H21 121 . .
C21 C22 C23 120.72(15) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 121.92(16) . .
C24 C23 H23 119 . .
C22 C23 H23 119 . .
C23 C24 C19 117.25(16) . .
C23 C24 H24 121.4 . .
C19 C24 H24 121.4 . .
N2 C25 C26 112.09(13) . .
N2 C25 H25A 109.2 . .
C26 C25 H25A 109.2 . .
N2 C25 H25B 109.2 . .
C26 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C15 C27 H27A 109.5 . .
C15 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C15 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C15 C28 H28A 109.5 . .
C15 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C15 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C1 N1 C8 120.6(2) . .
C1 N1 C7 120.5(2) . .
C8 N1 C7 118.9(2) . .
C18 N2 C19 114.41(13) . .
C18 N2 C25 125.07(12) . .
C19 N2 C25 120.52(12) . .
C18 S1 C20 91.67(7) . .
O1 Cl1 O2 110.68(10) . .
O1 Cl1 O4 109.23(9) . .
O2 Cl1 O4 109.43(9) . .
O1 Cl1 O3 108.56(9) . .
O2 Cl1 O3 108.90(9) . .
O4 Cl1 O3 110.02(10) . .
Cl1S C1S Cl2S 130.1(5) . 2_568
C1S Cl1S Cl2S 11.7(7) . .
Cl1S Cl2S Cl2S 120.9(5) . 2_568
Cl1S Cl2S C1S 128.2(3) . 2_568
Cl2S Cl2S C1S 8.6(4) 2_568 2_568
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.378(2)
C1 C2 . 1.410(3)
C1 C6 . 1.414(3)
C2 C3 . 1.386(3)
C2 H2 . 0.93
C3 C4 . 1.401(2)
C3 H3 . 0.93
C4 C5 . 1.410(2)
C4 C9 . 1.455(2)
C5 C6 . 1.380(2)
C5 H5 . 0.93
C6 H6 . 0.93
C7 N1 . 1.451(3)
C7 H7A . 0.96
C7 H7B . 0.96
C7 H7C . 0.96
C8 N1 . 1.439(4)
C8 H8A . 0.96
C8 H8B . 0.96
C8 H8C . 0.96
C9 C10 . 1.352(2)
C9 H9 . 0.93
C10 C11 . 1.448(2)
C10 H10 . 0.93
C11 C12 . 1.362(2)
C11 C16 . 1.511(2)
C12 C13 . 1.439(2)
C12 H12 . 0.93
C13 C17 . 1.374(2)
C13 C14 . 1.510(2)
C14 C15 . 1.539(2)
C14 H14A . 0.97
C14 H14B . 0.97
C15 C28 . 1.534(2)
C15 C27 . 1.534(2)
C15 C16 . 1.536(2)
C16 H16A . 0.97
C16 H16B . 0.97
C17 C18 . 1.427(2)
C17 H17 . 0.93
C18 N2 . 1.3525(19)
C18 S1 . 1.7295(16)
C19 C24 . 1.397(2)
C19 C20 . 1.398(2)
C19 N2 . 1.404(2)
C20 C21 . 1.398(2)
C20 S1 . 1.7312(17)
C21 C22 . 1.381(2)
C21 H21 . 0.93
C22 C23 . 1.401(3)
C22 H22 . 0.93
C23 C24 . 1.391(2)
C23 H23 . 0.93
C24 H24 . 0.93
C25 N2 . 1.4857(19)
C25 C26 . 1.520(2)
C25 H25A . 0.97
C25 H25B . 0.97
C26 H26A . 0.96
C26 H26B . 0.96
C26 H26C . 0.96
C27 H27A . 0.96
C27 H27B . 0.96
C27 H27C . 0.96
C28 H28A . 0.96
C28 H28B . 0.96
C28 H28C . 0.96
Cl1 O1 . 1.4347(14)
Cl1 O2 . 1.4364(14)
Cl1 O4 . 1.4397(14)
Cl1 O3 . 1.4409(16)
C1S Cl1S . 0.860(6)
C1S Cl2S 2_568 2.099(4)
Cl1S Cl2S . 1.120(6)
Cl2S Cl2S 2_568 1.983(9)
Cl2S C1S 2_568 2.099(4)
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
N1 C1 C2 C3 -176.88(18)
C6 C1 C2 C3 2.4(3)
C1 C2 C3 C4 -1.7(3)
C2 C3 C4 C5 -0.4(3)
C2 C3 C4 C9 179.24(16)
C3 C4 C5 C6 1.7(2)
C9 C4 C5 C6 -177.94(16)
C4 C5 C6 C1 -0.9(3)
N1 C1 C6 C5 178.16(17)
C2 C1 C6 C5 -1.1(3)
C3 C4 C9 C10 -179.94(16)
C5 C4 C9 C10 -0.3(3)
C4 C9 C10 C11 178.92(15)
C9 C10 C11 C12 178.70(15)
C9 C10 C11 C16 -3.1(2)
C10 C11 C12 C13 178.77(14)
C16 C11 C12 C13 0.5(2)
C11 C12 C13 C17 -178.99(14)
C11 C12 C13 C14 0.1(2)
C17 C13 C14 C15 -154.99(14)
C12 C13 C14 C15 26.0(2)
C13 C14 C15 C28 -169.33(13)
C13 C14 C15 C27 71.39(16)
C13 C14 C15 C16 -50.36(17)
C12 C11 C16 C15 -27.0(2)
C10 C11 C16 C15 154.79(14)
C28 C15 C16 C11 168.94(14)
C27 C15 C16 C11 -70.78(17)
C14 C15 C16 C11 50.40(18)
C12 C13 C17 C18 -179.76(15)
C14 C13 C17 C18 1.3(3)
C13 C17 C18 N2 172.66(14)
C13 C17 C18 S1 -6.7(2)
C24 C19 C20 C21 -0.3(2)
N2 C19 C20 C21 178.90(14)
C24 C19 C20 S1 -179.04(12)
N2 C19 C20 S1 0.19(17)
C19 C20 C21 C22 0.2(2)
S1 C20 C21 C22 178.64(12)
C20 C21 C22 C23 -0.2(2)
C21 C22 C23 C24 0.4(3)
C22 C23 C24 C19 -0.5(3)
C20 C19 C24 C23 0.5(2)
N2 C19 C24 C23 -178.61(15)
C2 C1 N1 C8 170.9(2)
C6 C1 N1 C8 -8.3(3)
C2 C1 N1 C7 -6.9(3)
C6 C1 N1 C7 173.9(2)
C17 C18 N2 C19 -178.75(14)
S1 C18 N2 C19 0.72(16)
C17 C18 N2 C25 0.3(2)
S1 C18 N2 C25 179.82(11)
C24 C19 N2 C18 178.57(15)
C20 C19 N2 C18 -0.60(19)
C24 C19 N2 C25 -0.6(2)
C20 C19 N2 C25 -179.74(13)
C26 C25 N2 C18 96.23(18)
C26 C25 N2 C19 -84.72(17)
N2 C18 S1 C20 -0.51(12)
C17 C18 S1 C20 178.96(14)
C21 C20 S1 C18 -178.43(15)
C19 C20 S1 C18 0.17(12)
