#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:03:57 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/58/7125809.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_7125809
loop_
_publ_author_name
'Makarov, Alexander Yu'
'Volkova, Yulia M.'
'Shundrin, Leonid A.'
'Dmitriev, Alexey A.'
'Irtegova, Irina G.'
'Bagryanskaya, Irina Yu'
'Shundrina, Inna K.'
'Gritsan, Nina P.'
'Beckmann, Jens'
'Zibarev, Andrey V.'
_publ_section_title
;
 Chemistry of Herz radicals: a new way to near-IR dyes with multiple
 long-lived and differently-coloured redox states.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              727
_journal_page_last               730
_journal_paper_doi               10.1039/c9cc08557b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C20 H20 N4 S4, 2(C6), 2(Cl4 Ga)'
_chemical_formula_sum            'C32 H20 Cl8 Ga2 N4 S4'
_chemical_formula_weight         1011.80
_chemical_name_systematic
;
 4,10-di-tert-butyl-bis([1,2,3]dithiazolo)[5,4-a:5',4'-h]phenazinediium 
 bis(tetrachlorogallate), solvate with toluene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-17 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.190(14)
_cell_angle_beta                 99.014(15)
_cell_angle_gamma                98.771(15)
_cell_formula_units_Z            1
_cell_length_a                   7.196(3)
_cell_length_b                   10.589(4)
_cell_length_c                   15.296(7)
_cell_measurement_reflns_used    3020
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.64
_cell_volume                     1113.3(8)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18286
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.447
_diffrn_reflns_theta_min         2.755
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-plate
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1156P)²+0.1111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2699
_reflns_number_total             4447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc08557b2.cif
_cod_data_source_block           1_GaCl4_m698
_cod_depositor_comments
'Adding full bibliography for 7125802--7125809.cif.'
_cod_original_cell_volume        1113.5(8)
_cod_database_code               7125809
_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   0.702
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ga1 Ga 0.48173(10) -0.11499(7) -0.20450(5) 0.0403(3) Uani 1 1 d . . .
Cl2 Cl 0.5359(3) 0.0771(2) -0.23801(16) 0.0631(6) Uani 1 1 d . . .
Cl3 Cl 0.7397(3) -0.1506(2) -0.12739(14) 0.0579(6) Uani 1 1 d . . .
Cl4 Cl 0.2487(3) -0.1239(2) -0.13082(18) 0.0735(7) Uani 1 1 d . . .
S1 S -0.0372(2) 0.92979(15) 0.24031(11) 0.0374(4) Uani 1 1 d . . .
S2 S -0.0665(2) 0.85240(14) 0.10696(10) 0.0324(4) Uani 1 1 d . . .
Cl1 Cl 0.3939(4) -0.2623(2) -0.32813(16) 0.0826(8) Uani 1 1 d . . .
N1 N 0.0417(6) 0.3838(4) 0.0258(3) 0.0233(10) Uani 1 1 d . . .
C10 C -0.0377(12) 0.6046(8) 0.3973(5) 0.054(2) Uani 1 1 d . . .
H10A H -0.0029 0.6026 0.4616 0.082 Uiso 1 1 calc R U .
H10B H -0.0703 0.6895 0.3913 0.082 Uiso 1 1 calc R U .
H10C H -0.1482 0.5353 0.3689 0.082 Uiso 1 1 calc R U .
N2 N 0.0195(7) 0.8107(5) 0.2822(3) 0.0321(12) Uani 1 1 d . . .
C1 C 0.3115(12) 0.6873(8) 0.3951(5) 0.053(2) Uani 1 1 d . . .
H2 H 0.4193 0.6704 0.3656 0.080 Uiso 1 1 calc R U .
H4 H 0.3442 0.6847 0.4593 0.080 Uiso 1 1 calc R U .
H1 H 0.2843 0.7736 0.3891 0.080 Uiso 1 1 calc R U .
C2 C 0.1343(10) 0.5827(6) 0.3501(4) 0.0399(16) Uani 1 1 d . . .
C3 C 0.0825(9) 0.5855(6) 0.2499(4) 0.0293(13) Uani 1 1 d . . .
C4 C 0.0792(8) 0.4843(6) 0.1827(4) 0.0289(13) Uani 1 1 d . . .
H7 H 0.1051 0.4050 0.1984 0.035 Uiso 1 1 calc R U .
C5 C 0.0380(8) 0.4888(5) 0.0867(4) 0.0247(12) Uani 1 1 d . . .
C6 C -0.0051(7) 0.6041(5) 0.0596(4) 0.0217(12) Uani 1 1 d . . .
C7 C -0.0079(8) 0.7119(5) 0.1296(4) 0.0251(12) Uani 1 1 d . . .
C8 C 0.0317(8) 0.7045(6) 0.2226(4) 0.0272(13) Uani 1 1 d . . .
C9 C 0.1789(13) 0.4479(7) 0.3605(4) 0.056(2) Uani 1 1 d . . .
H5 H 0.0642 0.3808 0.3349 0.084 Uiso 1 1 calc R U .
H3 H 0.2183 0.4478 0.4248 0.084 Uiso 1 1 calc R U .
H6 H 0.2826 0.4293 0.3285 0.084 Uiso 1 1 calc R U .
C5S C 0.4559(16) 0.457(2) -0.1330(7) 0.069(5) Uani 0.5 1 d G U P
C4S C 0.4348(16) 0.5758(17) -0.0841(12) 0.103(8) Uani 0.5 1 d G U P
C6S C 0.4678(19) 0.5993(13) 0.0099(12) 0.092(10) Uani 0.5 1 d G U P
C5SA C 0.5218(19) 0.5037(19) 0.0549(7) 0.079(6) Uani 0.5 1 d G U P
C4SA C 0.5429(17) 0.3847(15) 0.0059(12) 0.060(7) Uani 0.5 1 d G U P
C6SA C 0.5099(16) 0.3612(14) -0.0880(12) 0.113(10) Uani 0.5 1 d G U P
C1S C -0.7436(13) -0.9718(11) -0.4808(7) 0.098(8) Uani 0.5 1 d G U P
C2S C -0.8932(18) -1.0463(11) -0.4544(7) 0.046(9) Uani 0.5 1 d G U P
C3S C -1.0814(15) -1.0369(14) -0.4862(9) 0.065(5) Uani 0.5 1 d G U P
C1SA C -1.1201(14) -0.9530(15) -0.5442(9) 0.103(19) Uani 0.5 1 d G U P
C2SA C -0.970(2) -0.8785(10) -0.5705(7) 0.090(7) Uani 0.5 1 d G U P
C3SA C -0.7823(17) -0.8879(10) -0.5388(7) 0.042(3) Uani 0.5 1 d G U P
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'
Ga Ga 0.2307 1.6083 '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
Cl4 Ga1 Cl3 111.90(10) . .
Cl4 Ga1 Cl1 107.90(12) . .
Cl3 Ga1 Cl1 109.27(10) . .
Cl4 Ga1 Cl2 108.77(9) . .
Cl3 Ga1 Cl2 109.67(8) . .
Cl1 Ga1 Cl2 109.28(10) . .
N2 S1 S2 100.01(19) . .
C7 S2 S1 91.5(2) . .
C6 N1 C5 115.5(5) 2_565 .
C2 C10 H10A 109.5 . .
C2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 N2 S1 115.9(4) . .
C2 C1 H2 109.5 . .
C2 C1 H4 109.5 . .
H2 C1 H4 109.5 . .
C2 C1 H1 109.5 . .
H2 C1 H1 109.5 . .
H4 C1 H1 109.5 . .
C3 C2 C9 109.7(5) . .
C3 C2 C10 110.1(6) . .
C9 C2 C10 107.6(6) . .
C3 C2 C1 109.9(5) . .
C9 C2 C1 108.9(6) . .
C10 C2 C1 110.7(6) . .
C4 C3 C8 116.3(5) . .
C4 C3 C2 123.9(5) . .
C8 C3 C2 119.8(5) . .
C3 C4 C5 123.9(5) . .
C3 C4 H7 118.0 . .
C5 C4 H7 118.0 . .
N1 C5 C6 120.7(5) . .
N1 C5 C4 119.0(5) . .
C6 C5 C4 120.3(5) . .
N1 C6 C5 123.8(5) 2_565 .
N1 C6 C7 119.2(5) 2_565 .
C5 C6 C7 117.0(5) . .
C6 C7 C8 121.5(5) . .
C6 C7 S2 122.0(4) . .
C8 C7 S2 116.4(4) . .
N2 C8 C7 116.1(5) . .
N2 C8 C3 123.0(5) . .
C7 C8 C3 120.9(5) . .
C2 C9 H5 109.5 . .
C2 C9 H3 109.5 . .
H5 C9 H3 109.5 . .
C2 C9 H6 109.5 . .
H5 C9 H6 109.5 . .
H3 C9 H6 109.5 . .
C5SA C5S C4S 49.2(13) 2_665 .
C5SA C5S C6SA 70.8(13) 2_665 .
C4S C5S C6SA 120.0 . .
C5SA C5S C6S 38.9(11) 2_665 2_665
C4S C5S C6S 88.1(9) . 2_665
C6SA C5S C6S 31.9(9) . 2_665
C5SA C4S C4SA 76.0(16) 2_665 2_665
C5SA C4S C6S 65.2(13) 2_665 .
C4SA C4S C6S 10.8(14) 2_665 .
C5SA C4S C5S 54.8(13) 2_665 .
C4SA C4S C5S 130.8(14) 2_665 .
C6S C4S C5S 120.0 . .
C4SA C6S C6SA 127(6) 2_665 2_665
C4SA C6S C4S 43(5) 2_665 .
C6SA C6S C4S 169(3) 2_665 .
C4SA C6S C5SA 162(5) 2_665 .
C6SA C6S C5SA 71(3) 2_665 .
C4S C6S C5SA 120.0 . .
C4SA C6S C5SA 89(5) 2_665 2_665
C6SA C6S C5SA 144(3) 2_665 2_665
C4S C6S C5SA 46.5(9) . 2_665
C5SA C6S C5SA 73.5(9) . 2_665
C4SA C6S C5S 165(6) 2_665 2_665
C6SA C6S C5S 39(2) 2_665 2_665
C4S C6S C5S 151.9(7) . 2_665
C5SA C6S C5S 31.9(7) . 2_665
C5SA C6S C5S 105.5(13) 2_665 2_665
C4S C5SA C5S 76(2) 2_665 2_665
C4S C5SA C4SA 55(2) 2_665 .
C5S C5SA C4SA 130.8(13) 2_665 .
C4S C5SA C6S 175(2) 2_665 .
C5S C5SA C6S 109.2(13) 2_665 .
C4SA C5SA C6S 120.0 . .
C4S C5SA C6S 68(2) 2_665 2_665
C5S C5SA C6S 144.3(19) 2_665 2_665
C4SA C5SA C6S 13.6(10) . 2_665
C6S C5SA C6S 106.5(10) . 2_665
C4S C5SA C6SA 137.4(18) 2_665 2_665
C5S C5SA C6SA 61.4(17) 2_665 2_665
C4SA C5SA C6SA 167.7(19) . 2_665
C6S C5SA C6SA 47.7(19) . 2_665
C6S C5SA C6SA 154.2(19) 2_665 2_665
C4S C5SA C5SA 123(3) 2_665 2_665
C5S C5SA C5SA 161(2) 2_665 2_665
C4SA C5SA C5SA 67.7(10) . 2_665
C6S C5SA C5SA 52.3(10) . 2_665
C6S C5SA C5SA 54.1(8) 2_665 2_665
C6SA C5SA C5SA 100.0(18) 2_665 2_665
C4S C5SA C4SA 171(2) 2_665 2_665
C5S C5SA C4SA 112.5(18) 2_665 2_665
C4SA C5SA C4SA 116.7(12) . 2_665
C6S C5SA C4SA 3.3(12) . 2_665
C6S C5SA C4SA 103.2(12) 2_665 2_665
C6SA C5SA C4SA 51.0(12) 2_665 2_665
C5SA C5SA C4SA 49.0(7) 2_665 2_665
C6S C4SA C4S 127(8) 2_665 2_665
C6S C4SA C5SA 77(6) 2_665 .
C4S C4SA C5SA 49(2) 2_665 .
C6S C4SA C6SA 43(6) 2_665 .
C4S C4SA C6SA 169(2) 2_665 .
C5SA C4SA C6SA 120.0 . .
C6S C4SA C5SA 14(6) 2_665 2_665
C4S C4SA C5SA 112(2) 2_665 2_665
C5SA C4SA C5SA 63.3(9) . 2_665
C6SA C4SA C5SA 56.7(9) . 2_665
C6S C6SA C4SA 10.8(12) 2_665 .
C6S C6SA C5S 109.2(12) 2_665 .
C4SA C6SA C5S 120.0 . .
C6S C6SA C5SA 61.4(12) 2_665 2_665
C4SA C6SA C5SA 72.3(7) . 2_665
C5S C6SA C5SA 47.7(7) . 2_665
C2S C1S C3SA 120.0 . .
C2S C1S C3S 61.7(8) . 2_334
C3SA C1S C3S 58.3(8) . 2_334
C2S C1S C1SA 2.9(11) . 2_334
C3SA C1S C1SA 122.4(10) . 2_334
C3S C1S C1SA 64.1(9) 2_334 2_334
C1SA C2S C3S 92(10) 2_334 2_334
C1SA C2S C1S 41(10) 2_334 .
C3S C2S C1S 56.1(7) 2_334 .
C1SA C2S C3S 148(10) 2_334 .
C3S C2S C3S 63.9(7) 2_334 .
C1S C2S C3S 120.0 . .
C1SA C2S C2SA 136(10) 2_334 2_334
C3S C2S C2SA 126.3(19) 2_334 2_334
C1S C2S C2SA 177.1(18) . 2_334
C3S C2S C2SA 62.4(17) . 2_334
C3S C3S C1SA 56.3(7) 2_334 2_334
C3S C3S C2S 58.3(9) 2_334 2_334
C1SA C3S C2S 114.5(12) 2_334 2_334
C3S C3S C1SA 62.2(8) 2_334 .
C1SA C3S C1SA 118.5(8) 2_334 .
C2S C3S C1SA 4.2(9) 2_334 .
C3S C3S C2S 57.8(8) 2_334 .
C1SA C3S C2S 2.1(8) 2_334 .
C2S C3S C2S 116.1(9) 2_334 .
C1SA C3S C2S 120.0 . .
C3S C3S C2SA 113.9(17) 2_334 2_334
C1SA C3S C2SA 57.6(11) 2_334 2_334
C2S C3S C2SA 171.7(18) 2_334 2_334
C1SA C3S C2SA 175.9(15) . 2_334
C2S C3S C2SA 56.2(13) . 2_334
C3S C3S C1S 120.4(14) 2_334 2_334
C1SA C3S C1S 175.6(15) 2_334 2_334
C2S C3S C1S 62.2(9) 2_334 2_334
C1SA C3S C1S 58.3(9) . 2_334
C2S C3S C1S 177.7(8) . 2_334
C2SA C3S C1S 125.5(15) 2_334 2_334
C3S C3S C3SA 174(3) 2_334 2_334
C1SA C3S C3SA 119(2) 2_334 2_334
C2S C3S C3SA 126.3(19) 2_334 2_334
C1SA C3S C3SA 122(2) . 2_334
C2S C3S C3SA 118(2) . 2_334
C2SA C3S C3SA 61.4(11) 2_334 2_334
C1S C3S C3SA 64.1(17) 2_334 2_334
C2S C1SA C3S 30(10) 2_334 2_334
C2S C1SA C3S 84(10) 2_334 .
C3S C1SA C3S 61.5(7) 2_334 .
C2S C1SA C2SA 41(10) 2_334 .
C3S C1SA C2SA 58.5(7) 2_334 .
C3S C1SA C2SA 120.0 . .
C2S C1SA C1S 136(10) 2_334 2_334
C3S C1SA C1S 119.0(15) 2_334 2_334
C3S C1SA C1S 57.6(10) . 2_334
C2SA C1SA C1S 177.1(10) . 2_334
C3SA C2SA C1SA 120.0 . .
C3SA C2SA C3S 56.2(7) . 2_334
C1SA C2SA C3S 63.9(7) . 2_334
C3SA C2SA C2S 117.5(9) . 2_334
C1SA C2SA C2S 2.9(11) . 2_334
C3S C2SA C2S 61.4(10) 2_334 2_334
C2SA C3SA C1S 120.0 . .
C2SA C3SA C3S 62.5(9) . 2_334
C1S C3SA C3S 57.6(8) . 2_334
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 Cl4 2.161(2) .
Ga1 Cl3 2.160(2) .
Ga1 Cl1 2.166(3) .
Ga1 Cl2 2.177(2) .
S1 N2 1.590(5) .
S1 S2 2.024(2) .
S2 C7 1.685(6) .
N1 C6 1.325(7) 2_565
N1 C5 1.325(7) .
C10 C2 1.554(10) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N2 C8 1.340(8) .
C1 C2 1.533(10) .
C1 H2 0.9800 .
C1 H4 0.9800 .
C1 H1 0.9800 .
C2 C3 1.526(8) .
C2 C9 1.539(9) .
C3 C4 1.342(8) .
C3 C8 1.474(8) .
C4 C5 1.461(8) .
C4 H7 0.9500 .
C5 C6 1.419(8) .
C6 N1 1.325(7) 2_565
C6 C7 1.425(8) .
C7 C8 1.426(8) .
C9 H5 0.9800 .
C9 H3 0.9800 .
C9 H6 0.9800 .
C5S C5SA 1.17(2) 2_665
C5S C4S 1.3900 .
C5S C6SA 1.3900 .
C5S C6S 2.09(3) 2_665
C4S C5SA 1.08(2) 2_665
C4S C4SA 1.17(4) 2_665
C4S C6S 1.3900 .
C6S C4SA 0.33(4) 2_665
C6S C6SA 1.17(3) 2_665
C6S C5SA 1.3900 .
C6S C5SA 1.36(3) 2_665
C6S C5S 2.09(2) 2_665
C5SA C4S 1.08(4) 2_665
C5SA C5S 1.17(2) 2_665
C5SA C4SA 1.3900 .
C5SA C6S 1.36(3) 2_665
C5SA C6SA 1.49(4) 2_665
C5SA C5SA 1.64(2) 2_665
C5SA C4SA 1.70(3) 2_665
C4SA C6S 0.33(2) 2_665
C4SA C4S 1.17(4) 2_665
C4SA C6SA 1.3900 .
C4SA C5SA 1.70(2) 2_665
C6SA C6S 1.17(3) 2_665
C6SA C5SA 1.49(3) 2_665
C1S C2S 1.3900 .
C1S C3SA 1.3900 .
C1S C3S 1.304(19) 2_334
C1S C1SA 1.32(2) 2_334
C2S C1SA 0.10(3) 2_334
C2S C3S 1.383(19) 2_334
C2S C3S 1.3900 .
C2S C2SA 1.32(2) 2_334
C3S C3S 1.468(17) 2_334
C3S C1SA 1.48(2) 2_334
C3S C2S 1.38(3) 2_334
C3S C1SA 1.3900 .
C3S C2SA 1.40(3) 2_334
C3S C1S 1.30(2) 2_334
C3S C3SA 1.315(18) 2_334
C1SA C2S 0.10(2) 2_334
C1SA C3S 1.478(19) 2_334
C1SA C2SA 1.3900 .
C1SA C1S 1.315(17) 2_334
C2SA C3SA 1.3900 .
C2SA C3S 1.40(2) 2_334
C2SA C2S 1.32(3) 2_334
C3SA C3S 1.315(17) 2_334
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
S2 S1 N2 C8 0.5(5) . .
C9 C2 C3 C4 -0.5(9) . .
C10 C2 C3 C4 -118.7(7) . .
C1 C2 C3 C4 119.1(7) . .
C9 C2 C3 C8 179.3(6) . .
C10 C2 C3 C8 61.2(8) . .
C1 C2 C3 C8 -61.0(8) . .
C8 C3 C4 C5 3.0(9) . .
C2 C3 C4 C5 -177.1(6) . .
C6 N1 C5 C6 0.7(8) 2_565 .
C6 N1 C5 C4 -179.2(5) 2_565 .
C3 C4 C5 N1 178.8(5) . .
C3 C4 C5 C6 -1.1(9) . .
N1 C5 C6 N1 -0.8(9) . 2_565
C4 C5 C6 N1 179.2(5) . 2_565
N1 C5 C6 C7 179.4(5) . .
C4 C5 C6 C7 -0.7(8) . .
N1 C6 C7 C8 -179.6(5) 2_565 .
C5 C6 C7 C8 0.3(8) . .
N1 C6 C7 S2 2.9(7) 2_565 .
C5 C6 C7 S2 -177.2(4) . .
S1 S2 C7 C6 178.3(5) . .
S1 S2 C7 C8 0.7(4) . .
S1 N2 C8 C7 -0.1(7) . .
S1 N2 C8 C3 -180.0(5) . .
C6 C7 C8 N2 -178.2(5) . .
S2 C7 C8 N2 -0.5(7) . .
C6 C7 C8 C3 1.7(9) . .
S2 C7 C8 C3 179.4(4) . .
C4 C3 C8 N2 176.5(6) . .
C2 C3 C8 N2 -3.3(9) . .
C4 C3 C8 C7 -3.3(9) . .
C2 C3 C8 C7 176.8(6) . .
C6SA C5S C4S C5SA 0.9(11) . 2_665
C6S C5S C4S C5SA 0.5(8) 2_665 2_665
C5SA C5S C4S C4SA 0.0(11) 2_665 2_665
C6SA C5S C4S C4SA 0.9(18) . 2_665
C6S C5S C4S C4SA 0.5(17) 2_665 2_665
C5SA C5S C4S C6S -0.9(11) 2_665 .
C6SA C5S C4S C6S 0.0 . .
C6S C5S C4S C6S -0.4(6) 2_665 .
C5SA C4S C6S C4SA 176(8) 2_665 2_665
C5S C4S C6S C4SA 177(7) . 2_665
C5SA C4S C6S C6SA 176(11) 2_665 2_665
C4SA C4S C6S C6SA 0(5) 2_665 2_665
C5S C4S C6S C6SA 177(10) . 2_665
C5SA C4S C6S C5SA -0.8(10) 2_665 .
C4SA C4S C6S C5SA -177(7) 2_665 .
C5S C4S C6S C5SA 0.0 . .
C4SA C4S C6S C5SA -176(8) 2_665 2_665
C5S C4S C6S C5SA 0.8(10) . 2_665
C5SA C4S C6S C5S 0.0(6) 2_665 2_665
C4SA C4S C6S C5S -176(8) 2_665 2_665
C5S C4S C6S C5S 0.8(12) . 2_665
C4SA C6S C5SA C5S 172(17) 2_665 2_665
C6SA C6S C5SA C5S 0.0(12) 2_665 2_665
C4S C6S C5SA C5S 179.3(10) . 2_665
C5SA C6S C5SA C5S 178.7(17) 2_665 2_665
C4SA C6S C5SA C4SA -8(16) 2_665 .
C6SA C6S C5SA C4SA -179(2) 2_665 .
C4S C6S C5SA C4SA 0.0 . .
C5SA C6S C5SA C4SA -0.6(7) 2_665 .
C5S C6S C5SA C4SA -179.3(10) 2_665 .
C4SA C6S C5SA C6S -7(16) 2_665 2_665
C6SA C6S C5SA C6S -179(3) 2_665 2_665
C4S C6S C5SA C6S 0.6(9) . 2_665
C5SA C6S C5SA C6S 0.0(7) 2_665 2_665
C5S C6S C5SA C6S -178.7(18) 2_665 2_665
C4SA C6S C5SA C6SA 172(18) 2_665 2_665
C4S C6S C5SA C6SA 179(2) . 2_665
C5SA C6S C5SA C6SA 179(2) 2_665 2_665
C5S C6S C5SA C6SA 0.0(12) 2_665 2_665
C4SA C6S C5SA C5SA -7(15) 2_665 2_665
C6SA C6S C5SA C5SA -179(2) 2_665 2_665
C4S C6S C5SA C5SA 0.6(7) . 2_665
C5S C6S C5SA C5SA -178.7(17) 2_665 2_665
C6SA C6S C5SA C4SA -172(18) 2_665 2_665
C4S C6S C5SA C4SA 8(16) . 2_665
C5SA C6S C5SA C4SA 7(15) 2_665 2_665
C5S C6S C5SA C4SA -172(17) 2_665 2_665
C4S C5SA C4SA C6S -177(6) 2_665 2_665
C5S C5SA C4SA C6S -177(5) 2_665 2_665
C6S C5SA C4SA C6S 2(4) . 2_665
C6SA C5SA C4SA C6S 0(6) 2_665 2_665
C5SA C5SA C4SA C6S 2(3) 2_665 2_665
C4SA C5SA C4SA C6S 2(4) 2_665 2_665
C5S C5SA C4SA C4S 0.0(13) 2_665 2_665
C6S C5SA C4SA C4S 179(2) . 2_665
C6S C5SA C4SA C4S 177(6) 2_665 2_665
C6SA C5SA C4SA C4S 177(8) 2_665 2_665
C5SA C5SA C4SA C4S 179(2) 2_665 2_665
C4SA C5SA C4SA C4S 179(3) 2_665 2_665
C4S C5SA C4SA C6SA -179(2) 2_665 .
C5S C5SA C4SA C6SA -179.1(13) 2_665 .
C6S C5SA C4SA C6SA 0.0 . .
C6S C5SA C4SA C6SA -2(4) 2_665 .
C6SA C5SA C4SA C6SA -2(7) 2_665 .
C5SA C5SA C4SA C6SA -0.5(6) 2_665 .
C4SA C5SA C4SA C6SA -0.5(10) 2_665 .
C4S C5SA C4SA C5SA -179(2) 2_665 2_665
C5S C5SA C4SA C5SA -178.6(18) 2_665 2_665
C6S C5SA C4SA C5SA 0.5(6) . 2_665
C6S C5SA C4SA C5SA -2(3) 2_665 2_665
C6SA C5SA C4SA C5SA -2(6) 2_665 2_665
C4SA C5SA C4SA C5SA 0.0(7) 2_665 2_665
C4S C4SA C6SA C6S 0(5) 2_665 2_665
C5SA C4SA C6SA C6S 3(5) . 2_665
C5SA C4SA C6SA C6S 3(5) 2_665 2_665
C6S C4SA C6SA C5S -3(5) 2_665 .
C4S C4SA C6SA C5S -3(9) 2_665 .
C5SA C4SA C6SA C5S 0.0 . .
C5SA C4SA C6SA C5S -0.5(7) 2_665 .
C6S C4SA C6SA C5SA -3(5) 2_665 2_665
C4S C4SA C6SA C5SA -3(8) 2_665 2_665
C5SA C4SA C6SA C5SA 0.5(7) . 2_665
C5SA C5S C6SA C6S 0.0(9) 2_665 2_665
C4S C5S C6SA C6S -0.7(11) . 2_665
C5SA C5S C6SA C4SA 0.7(8) 2_665 .
C4S C5S C6SA C4SA 0.0 . .
C6S C5S C6SA C4SA 0.7(11) 2_665 .
C4S C5S C6SA C5SA -0.7(8) . 2_665
C6S C5S C6SA C5SA 0.0(9) 2_665 2_665
C3SA C1S C2S C1SA 146(17) . 2_334
C3S C1S C2S C1SA 145(17) 2_334 2_334
C3SA C1S C2S C3S 1.9(8) . 2_334
C1SA C1S C2S C3S -145(17) 2_334 2_334
C3SA C1S C2S C3S 0.0 . .
C3S C1S C2S C3S -1.9(8) 2_334 .
C1SA C1S C2S C3S -146(17) 2_334 .
C1SA C2S C3S C3S -42(22) 2_334 2_334
C1S C2S C3S C3S 1.7(7) . 2_334
C2SA C2S C3S C3S -176(2) 2_334 2_334
C3S C2S C3S C1SA 42(22) 2_334 2_334
C1S C2S C3S C1SA 44(23) . 2_334
C2SA C2S C3S C1SA -134(24) 2_334 2_334
C1SA C2S C3S C2S -42(22) 2_334 2_334
C3S C2S C3S C2S 0.0(8) 2_334 2_334
C1S C2S C3S C2S 1.7(12) . 2_334
C2SA C2S C3S C2S -176(3) 2_334 2_334
C1SA C2S C3S C1SA -44(23) 2_334 .
C3S C2S C3S C1SA -1.7(7) 2_334 .
C1S C2S C3S C1SA 0.0 . .
C2SA C2S C3S C1SA -178.2(18) 2_334 .
C1SA C2S C3S C2SA 134(24) 2_334 2_334
C3S C2S C3S C2SA 176(2) 2_334 2_334
C1S C2S C3S C2SA 178.2(18) . 2_334
C1SA C2S C3S C3SA 134(24) 2_334 2_334
C3S C2S C3S C3SA 176(3) 2_334 2_334
C1S C2S C3S C3SA 178(2) . 2_334
C2SA C2S C3S C3SA 0.0(8) 2_334 2_334
C3S C3S C1SA C2S 20(14) 2_334 2_334
C1SA C3S C1SA C2S 20(14) 2_334 2_334
C2S C3S C1SA C2S 21(14) . 2_334
C1S C3S C1SA C2S -157(15) 2_334 2_334
C3SA C3S C1SA C2S -157(16) 2_334 2_334
C1SA C3S C1SA C3S 0.0(7) 2_334 2_334
C2S C3S C1SA C3S -20(14) 2_334 2_334
C2S C3S C1SA C3S 1.6(7) . 2_334
C1S C3S C1SA C3S -176.4(17) 2_334 2_334
C3SA C3S C1SA C3S -176(3) 2_334 2_334
C3S C3S C1SA C2SA -1.6(7) 2_334 .
C1SA C3S C1SA C2SA -1.6(10) 2_334 .
C2S C3S C1SA C2SA -21(14) 2_334 .
C2S C3S C1SA C2SA 0.0 . .
C1S C3S C1SA C2SA -178.1(11) 2_334 .
C3SA C3S C1SA C2SA -178(2) 2_334 .
C3S C3S C1SA C1S 176.4(17) 2_334 2_334
C1SA C3S C1SA C1S 176(2) 2_334 2_334
C2S C3S C1SA C1S 157(15) 2_334 2_334
C2S C3S C1SA C1S 178.1(11) . 2_334
C3SA C3S C1SA C1S 0.0(14) 2_334 2_334
C2S C1SA C2SA C3SA -34(20) 2_334 .
C3S C1SA C2SA C3SA -1.7(7) 2_334 .
C3S C1SA C2SA C3SA 0.0 . .
C2S C1SA C2SA C3S -32(20) 2_334 2_334
C3S C1SA C2SA C3S 1.7(7) . 2_334
C3S C1SA C2SA C2S 32(20) 2_334 2_334
C3S C1SA C2SA C2S 34(20) . 2_334
C1SA C2SA C3SA C1S 0.0 . .
C3S C2SA C3SA C1S -1.8(8) 2_334 .
C2S C2SA C3SA C1S -1.8(13) 2_334 .
C1SA C2SA C3SA C3S 1.8(8) . 2_334
C2S C2SA C3SA C3S 0.0(8) 2_334 2_334
C2S C1S C3SA C2SA 0.0 . .
C3S C1S C3SA C2SA 1.9(8) 2_334 .
C1SA C1S C3SA C2SA 1.9(12) 2_334 .
C2S C1S C3SA C3S -1.9(8) . 2_334
C1SA C1S C3SA C3S 0.0(8) 2_334 2_334
