#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:39:44 +0200 (Wed 06 de Oct de 2021) $
#$Revision: 269721 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/79/7707945.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_7707945
loop_
_publ_author_name
'Dhara, Suman'
'Panda, Sanjib'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Redox induced S-S bond cleavage of 2,2'-dithiobisbenzothiazole - leading
 to a [2Ru-2S] core analogous to [2Fe-2S] cluster.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12408
_journal_page_last               12412
_journal_paper_doi               10.1039/d1dt02211c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C17 H18 N O4 Ru S2'
_chemical_formula_sum            'C17 H18 N O4 Ru S2'
_chemical_formula_weight         465.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-10 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.513(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7932(7)
_cell_length_b                   9.0294(2)
_cell_length_c                   20.3219(5)
_cell_measurement_reflns_used    7927
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.8260
_cell_measurement_theta_min      2.4530
_cell_volume                     3724.81(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -90.56 125.44   1.00    4.00  81.02  -9.84  31.50    --   216
  2  φ   -137.73  46.27   1.00    4.00   6.61  -9.84 -31.50    --   184
  3  ω   -100.81  15.19   1.00    4.00    --   -9.84 -59.25 -51.92  116
  4  ω   -100.81  15.19   1.00    4.00    --   -9.84 -59.25-123.92  116
  5  ω   -100.81  15.19   1.00    4.00    --   -9.84 -59.25 164.08  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0241844000
_diffrn_orient_matrix_UB_12      -0.0310914000
_diffrn_orient_matrix_UB_13      0.0156752000
_diffrn_orient_matrix_UB_21      0.0012198000
_diffrn_orient_matrix_UB_22      0.0640932000
_diffrn_orient_matrix_UB_23      0.0204020000
_diffrn_orient_matrix_UB_31      -0.0251931000
_diffrn_orient_matrix_UB_32      0.0331399000
_diffrn_orient_matrix_UB_33      -0.0248172000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37241
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.006
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.harmonics
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+15.2816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2789
_reflns_number_total             3298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02211c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707944--7707946.cif.'
_cod_database_code               7707945
_shelx_shelxl_version_number     2018/3
_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_max   0.635
_shelx_estimated_absorpt_t_min   0.508
_reflns_odcompleteness_completeness 91.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C10(H10), C4(H4), C5(H5), C6(H6), C3(H3)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.55432(2) 0.57512(4) 0.48732(2) 0.04078(15) Uani 1 1 d . . . . .
S1 S 0.55213(6) 0.34058(13) 0.52946(5) 0.0408(3) Uani 1 1 d . . . . .
S2 S 0.56325(9) 0.3665(2) 0.68420(7) 0.0733(5) Uani 1 1 d . . . . .
O1 O 0.56914(16) 0.6822(4) 0.57791(15) 0.0434(8) Uani 1 1 d . . . . .
O4 O 0.54653(16) 0.4678(4) 0.39711(15) 0.0439(8) Uani 1 1 d . . . . .
O2 O 0.57202(17) 0.7582(4) 0.43599(16) 0.0487(8) Uani 1 1 d . . . . .
O3 O 0.65457(16) 0.5589(4) 0.51048(16) 0.0491(8) Uani 1 1 d . . . . .
N1 N 0.6513(2) 0.2550(6) 0.6263(2) 0.0570(12) Uani 1 1 d . . . . .
C16 C 0.5956(3) 0.4031(6) 0.3809(2) 0.0482(12) Uani 1 1 d . . . . .
C9 C 0.5823(2) 0.8189(5) 0.5838(2) 0.0416(11) Uani 1 1 d . . . . .
C7 C 0.6758(3) 0.2387(6) 0.6950(2) 0.0526(13) Uani 1 1 d . . . . .
C17 C 0.5797(3) 0.3226(7) 0.3143(2) 0.0576(14) Uani 1 1 d . . . . .
H17A H 0.540524 0.260836 0.312111 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.617017 0.259936 0.310011 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.571110 0.394910 0.277427 0.086 Uiso 1 1 calc GR . . . .
C1 C 0.5949(3) 0.3221(5) 0.6145(2) 0.0441(11) Uani 1 1 d . . . . .
C2 C 0.6340(3) 0.2925(6) 0.7349(2) 0.0580(14) Uani 1 1 d . . . . .
C15 C 0.6608(3) 0.4009(6) 0.4181(2) 0.0511(13) Uani 1 1 d . . . . .
H15 H 0.690522 0.338748 0.401369 0.061 Uiso 1 1 calc R . . . .
C11 C 0.5800(2) 0.8856(6) 0.4635(2) 0.0471(12) Uani 1 1 d . . . . .
C10 C 0.5850(2) 0.9168(5) 0.5314(2) 0.0461(11) Uani 1 1 d . . . . .
H10 H 0.591100 1.018127 0.543752 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5964(3) 0.8759(6) 0.6553(2) 0.0514(12) Uani 1 1 d . . . . .
H8A H 0.571159 0.818356 0.681866 0.077 Uiso 1 1 calc GR . . . .
H8B H 0.583699 0.980443 0.655356 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.643581 0.866104 0.675160 0.077 Uiso 1 1 calc GR . . . .
C14 C 0.6869(3) 0.4794(6) 0.4766(3) 0.0526(13) Uani 1 1 d . . . . .
C4 C 0.7116(4) 0.2161(7) 0.8337(3) 0.0751(19) Uani 1 1 d . . . . .
H4 H 0.725981 0.214151 0.881359 0.090 Uiso 1 1 calc R . . . .
C12 C 0.5821(3) 1.0081(6) 0.4142(3) 0.0554(13) Uani 1 1 d . . . . .
H12A H 0.615708 0.985848 0.388451 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.592995 1.101542 0.438590 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.539002 1.016970 0.383254 0.083 Uiso 1 1 calc GR . . . .
C5 C 0.7518(3) 0.1552(8) 0.7941(3) 0.0730(18) Uani 1 1 d . . . . .
H5 H 0.791666 0.107331 0.815024 0.088 Uiso 1 1 calc R . . . .
C6 C 0.7341(3) 0.1641(9) 0.7251(3) 0.0765(19) Uani 1 1 d . . . . .
H6 H 0.760911 0.120290 0.698049 0.092 Uiso 1 1 calc R . . . .
C3 C 0.6505(4) 0.2802(7) 0.8052(3) 0.081(2) Uani 1 1 d . . . . .
H3 H 0.621548 0.313717 0.832403 0.098 Uiso 1 1 calc R . . . .
C13 C 0.7592(3) 0.4729(8) 0.5051(3) 0.0690(16) Uani 1 1 d . . . . .
H13A H 0.778223 0.572070 0.504293 0.104 Uiso 1 1 calc GR . . . .
H13B H 0.779861 0.405240 0.478119 0.104 Uiso 1 1 calc GR . . . .
H13C H 0.767160 0.437189 0.551717 0.104 Uiso 1 1 calc GR . . . .
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'
Ru Ru -1.2594 0.8363 '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
S1 Ru1 Ru1 52.60(3) 5_666 5_666 ?
S1 Ru1 Ru1 52.81(3) . 5_666 ?
S1 Ru1 S1 105.41(4) . 5_666 ?
O1 Ru1 Ru1 91.95(9) . 5_666 ?
O1 Ru1 S1 96.44(9) . . ?
O1 Ru1 S1 85.94(10) . 5_666 ?
O1 Ru1 O4 175.94(13) . . ?
O4 Ru1 Ru1 91.44(9) . 5_666 ?
O4 Ru1 S1 97.89(10) . 5_666 ?
O4 Ru1 S1 83.85(9) . . ?
O2 Ru1 Ru1 137.59(10) . 5_666 ?
O2 Ru1 S1 165.06(10) . . ?
O2 Ru1 S1 85.99(10) . 5_666 ?
O2 Ru1 O1 93.94(13) . . ?
O2 Ru1 O4 85.04(13) . . ?
O2 Ru1 O3 83.51(14) . . ?
O3 Ru1 Ru1 138.90(10) . 5_666 ?
O3 Ru1 S1 87.11(10) . . ?
O3 Ru1 S1 164.20(10) . 5_666 ?
O3 Ru1 O1 83.04(13) . . ?
O3 Ru1 O4 92.93(13) . . ?
Ru1 S1 Ru1 74.59(4) . 5_666 ?
C1 S1 Ru1 113.94(16) . . ?
C1 S1 Ru1 116.15(17) . 5_666 ?
C1 S2 C2 88.5(3) . . ?
C9 O1 Ru1 122.3(3) . . ?
C16 O4 Ru1 122.2(3) . . ?
C11 O2 Ru1 122.0(3) . . ?
C14 O3 Ru1 123.0(3) . . ?
C1 N1 C7 111.0(4) . . ?
O4 C16 C17 114.7(5) . . ?
O4 C16 C15 126.9(5) . . ?
C15 C16 C17 118.4(5) . . ?
O1 C9 C10 126.2(4) . . ?
O1 C9 C8 114.7(4) . . ?
C10 C9 C8 119.1(4) . . ?
N1 C7 C2 114.0(5) . . ?
N1 C7 C6 125.7(5) . . ?
C2 C7 C6 120.0(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C1 S1 125.1(3) . . ?
N1 C1 S1 118.0(4) . . ?
N1 C1 S2 116.4(4) . . ?
C7 C2 S2 110.1(4) . . ?
C7 C2 C3 121.2(6) . . ?
C3 C2 S2 128.7(5) . . ?
C16 C15 H15 116.3 . . ?
C14 C15 C16 127.3(5) . . ?
C14 C15 H15 116.3 . . ?
O2 C11 C10 126.4(5) . . ?
O2 C11 C12 113.1(4) . . ?
C10 C11 C12 120.5(5) . . ?
C9 C10 H10 115.7 . . ?
C11 C10 C9 128.5(5) . . ?
C11 C10 H10 115.7 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C14 C15 126.3(5) . . ?
O3 C14 C13 114.5(5) . . ?
C15 C14 C13 119.1(5) . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.9(5) . . ?
C3 C4 H4 119.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(6) . . ?
C5 C6 H6 120.4 . . ?
C2 C3 C4 117.0(6) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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
Ru1 Ru1 2.7773(8) 5_666 ?
Ru1 S1 2.2885(13) . ?
Ru1 S1 2.2951(13) 5_666 ?
Ru1 O1 2.043(3) . ?
Ru1 O4 2.049(3) . ?
Ru1 O2 2.030(3) . ?
Ru1 O3 2.040(3) . ?
S1 C1 1.772(5) . ?
S2 C1 1.734(5) . ?
S2 C2 1.736(6) . ?
O1 C9 1.264(6) . ?
O4 C16 1.279(6) . ?
O2 C11 1.274(6) . ?
O3 C14 1.282(6) . ?
N1 C7 1.386(6) . ?
N1 C1 1.295(6) . ?
C16 C17 1.509(7) . ?
C16 C15 1.402(7) . ?
C9 C10 1.394(7) . ?
C9 C8 1.510(6) . ?
C7 C2 1.399(7) . ?
C7 C6 1.405(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 C3 1.399(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(7) . ?
C11 C10 1.389(7) . ?
C11 C12 1.500(7) . ?
C10 H10 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 C13 1.491(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(9) . ?
C4 C3 1.402(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.373(8) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 S2 -1.6(4) 5_666 . . . ?
Ru1 S1 C1 S2 82.3(3) . . . . ?
Ru1 S1 C1 N1 170.2(4) 5_666 . . . ?
Ru1 S1 C1 N1 -105.9(4) . . . . ?
Ru1 O1 C9 C10 3.9(7) . . . . ?
Ru1 O1 C9 C8 -175.8(3) . . . . ?
Ru1 O4 C16 C17 176.7(3) . . . . ?
Ru1 O4 C16 C15 -3.6(7) . . . . ?
Ru1 O2 C11 C10 7.4(7) . . . . ?
Ru1 O2 C11 C12 -171.2(3) . . . . ?
Ru1 O3 C14 C15 4.1(7) . . . . ?
Ru1 O3 C14 C13 -175.2(4) . . . . ?
S2 C2 C3 C4 -179.5(5) . . . . ?
O1 C9 C10 C11 -6.3(8) . . . . ?
O4 C16 C15 C14 -6.7(9) . . . . ?
O2 C11 C10 C9 -0.4(9) . . . . ?
N1 C7 C2 S2 -0.8(6) . . . . ?
N1 C7 C2 C3 178.0(6) . . . . ?
N1 C7 C6 C5 -179.2(6) . . . . ?
C16 C15 C14 O3 6.4(9) . . . . ?
C16 C15 C14 C13 -174.3(5) . . . . ?
C7 N1 C1 S1 -175.0(4) . . . . ?
C7 N1 C1 S2 -2.5(6) . . . . ?
C7 C2 C3 C4 2.0(10) . . . . ?
C17 C16 C15 C14 173.0(5) . . . . ?
C1 S2 C2 C7 -0.5(4) . . . . ?
C1 S2 C2 C3 -179.1(6) . . . . ?
C1 N1 C7 C2 2.1(7) . . . . ?
C1 N1 C7 C6 176.4(6) . . . . ?
C2 S2 C1 S1 173.7(4) . . . . ?
C2 S2 C1 N1 1.8(5) . . . . ?
C2 C7 C6 C5 -5.1(10) . . . . ?
C8 C9 C10 C11 173.4(5) . . . . ?
C4 C5 C6 C7 1.7(10) . . . . ?
C12 C11 C10 C9 178.2(5) . . . . ?
C5 C4 C3 C2 -5.6(10) . . . . ?
C6 C7 C2 S2 -175.5(5) . . . . ?
C6 C7 C2 C3 3.3(9) . . . . ?
C3 C4 C5 C6 3.8(11) . . . . ?
