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#$Date: 2022-10-05 00:56:31 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130794.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_7130794
loop_
_publ_author_name
'Huffman, Zachary K.'
'Sperling, Joseph M.'
'Windorff, Cory J.'
'Long, Brian N.'
'Cordova, Lucas'
'Ramanantoanina, Harry'
'Celis-Barros, Cristian'
'Albrecht-Schönzart, Thomas E.'
_publ_section_title
;
 Synthesis and characterization of a bimetallic americium(iii)
 pyrithionate coordination complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03352F
_journal_year                    2022
_chemical_formula_moiety         'C15 H16 Dy N3 O5 S3, H2 O'
_chemical_formula_sum            'C15 H18 Dy N3 O6 S3'
_chemical_formula_weight         595.00
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-14 deposited with the CCDC.	2022-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                111.472(3)
_cell_angle_beta                 93.931(3)
_cell_angle_gamma                91.055(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4805(9)
_cell_length_b                   11.1541(15)
_cell_length_c                   13.1843(17)
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      3.01
_cell_volume                     1020.2(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_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  0.0650
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.576
_diffrn_reflns_theta_min         2.732
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.006
_exptl_absorpt_correction_T_max  0.5661
_exptl_absorpt_correction_T_min  0.3690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1307 before and 0.0894 after correction.
The Ratio of minimum to maximum transmission is 0.6679.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       plate
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.668
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.182
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         7556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+2.1686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6779
_reflns_number_total             7556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03352f2.cif
_cod_data_source_block           c
_cod_database_code               7130794
_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   0.529
_shelx_estimated_absorpt_t_min   0.175
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Dy01-H5A \\sim Dy01-H5B
 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.b Rotating group:
 O4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C2(H2), C14(H14), C12(H12), C4(H4), C10(H10), C13(H13),
 C3(H3), C7(H7), C8(H8), C9(H9)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy01 Dy 0.27506(2) 0.71661(2) 0.62987(2) 0.02112(4) Uani 1 1 d D . . . .
S2 S 0.31691(14) 0.68949(8) 0.83293(7) 0.03752(18) Uani 1 1 d . . . . .
S3 S 0.46668(11) 0.94438(8) 0.77927(8) 0.03684(17) Uani 1 1 d . . . . .
S1 S 0.26982(16) 0.86550(8) 0.49656(8) 0.0419(2) Uani 1 1 d . . . . .
O1 O 0.2361(3) 0.5890(2) 0.44317(18) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.2993(3) 0.4990(2) 0.61122(17) 0.0277(4) Uani 1 1 d . . . . .
O5 O -0.0266(3) 0.6342(2) 0.6169(2) 0.0367(5) Uani 1 1 d G . . . .
H5A H -0.067169 0.556299 0.589647 0.055 Uiso 1 1 d DG U . . .
H5B H -0.115798 0.676940 0.644383 0.055 Uiso 1 1 d DG U . . .
O4 O 0.5800(3) 0.6895(2) 0.5859(2) 0.0339(5) Uani 1 1 d . . . . .
H4A H 0.619830 0.756058 0.575728 0.051 Uiso 1 1 d R U . . .
H4B H 0.584592 0.628187 0.524222 0.051 Uiso 1 1 d R U . . .
O3 O 0.0857(3) 0.8812(2) 0.7157(2) 0.0344(5) Uani 1 1 d . . . . .
O6 O 0.7786(4) 0.8953(3) 0.5919(3) 0.0417(6) Uani 1 1 d G . . . .
H6A H 0.884386 0.907807 0.622852 0.063 Uiso 1 1 d G U . . .
H6B H 0.764890 0.957977 0.570439 0.063 Uiso 1 1 d G U . . .
N3 N 0.1195(4) 0.9781(2) 0.8133(2) 0.0279(5) Uani 1 1 d . . . . .
N1 N 0.2803(3) 0.6214(2) 0.3588(2) 0.0263(5) Uani 1 1 d . . . . .
N2 N 0.2427(3) 0.4521(2) 0.6847(2) 0.0264(5) Uani 1 1 d . . . . .
C1 C 0.2999(4) 0.7490(3) 0.3720(3) 0.0301(6) Uani 1 1 d . . . . .
C11 C 0.2938(5) 1.0149(3) 0.8540(3) 0.0302(6) Uani 1 1 d . . . . .
C15 C -0.0245(5) 1.0348(3) 0.8658(3) 0.0371(7) Uani 1 1 d . . . . .
H15 H -0.139824 1.007034 0.833338 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2415(4) 0.5318(3) 0.7930(3) 0.0310(6) Uani 1 1 d . . . . .
C5 C 0.3047(5) 0.5234(3) 0.2627(3) 0.0347(6) Uani 1 1 d . . . . .
H5 H 0.293061 0.438383 0.258008 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3467(6) 0.7743(4) 0.2796(3) 0.0431(8) Uani 1 1 d . . . . .
H2 H 0.363726 0.859402 0.285308 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0008(7) 1.1325(4) 0.9662(3) 0.0503(10) Uani 1 1 d . . . . .
H14 H -0.098891 1.172430 1.001961 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3162(7) 1.1142(4) 0.9590(3) 0.0457(9) Uani 1 1 d . . . . .
H12 H 0.431464 1.141500 0.991628 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3463(6) 0.5492(4) 0.1731(3) 0.0428(8) Uani 1 1 d . . . . .
H4 H 0.360024 0.482188 0.107171 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1896(5) 0.3253(3) 0.6482(3) 0.0387(7) Uani 1 1 d . . . . .
H10 H 0.190920 0.275163 0.574297 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1720(8) 1.1707(4) 1.0134(3) 0.0561(12) Uani 1 1 d . . . . .
H13 H 0.190388 1.235131 1.082517 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3678(6) 0.6766(5) 0.1817(3) 0.0488(10) Uani 1 1 d . . . . .
H3 H 0.396235 0.695621 0.121452 0.059 Uiso 1 1 calc R U . . .
C7 C 0.1809(6) 0.4750(5) 0.8640(3) 0.0490(10) Uani 1 1 d . . . . .
H7 H 0.176105 0.525770 0.937492 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1288(6) 0.3472(5) 0.8284(4) 0.0569(12) Uani 1 1 d . . . . .
H8 H 0.089975 0.311881 0.877371 0.068 Uiso 1 1 calc R U . . .
C9 C 0.1339(6) 0.2705(5) 0.7189(4) 0.0533(11) Uani 1 1 d . . . . .
H9 H 0.100192 0.183195 0.693807 0.064 Uiso 1 1 calc R U . . .
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'
Dy Dy -0.1892 4.4098 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.2740
-1.00 0.00 -1.00 0.1280
0.00 0.00 1.00 0.0890
0.00 0.00 -1.00 0.0200
1.00 0.00 -1.00 0.2870
1.00 1.00 1.00 0.2520
-1.00 -1.00 -1.00 0.1210
0.00 1.00 1.00 0.1150
0.00 -1.00 -1.00 0.0640
-1.00 1.00 1.00 0.1240
1.00 -1.00 -1.00 0.2530
1.00 1.00 0.00 0.2950
-1.00 -1.00 0.00 0.1420
0.00 1.00 0.00 0.1550
-1.00 1.00 0.00 0.1290
1.00 -1.00 0.00 0.2930
1.00 1.00 -1.00 0.2960
-1.00 -1.00 1.00 0.1710
0.00 1.00 -1.00 0.1320
0.00 -1.00 1.00 0.0790
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
S2 Dy01 S3 72.81(3) . . ?
S2 Dy01 S1 152.38(3) . . ?
S1 Dy01 S3 80.94(3) . . ?
O1 Dy01 S2 139.86(6) . . ?
O1 Dy01 S3 141.25(6) . . ?
O1 Dy01 S1 67.61(6) . . ?
O1 Dy01 O2 72.00(7) . . ?
O1 Dy01 O5 79.50(9) . . ?
O1 Dy01 O4 79.21(9) . . ?
O2 Dy01 S2 68.04(5) . . ?
O2 Dy01 S3 130.12(6) . . ?
O2 Dy01 S1 138.64(5) . . ?
O2 Dy01 O5 74.63(8) . . ?
O2 Dy01 O4 80.84(8) . . ?
O5 Dy01 S2 86.51(7) . . ?
O5 Dy01 S3 132.56(6) . . ?
O5 Dy01 S1 105.72(7) . . ?
O4 Dy01 S2 97.77(7) . . ?
O4 Dy01 S3 75.03(6) . . ?
O4 Dy01 S1 83.30(7) . . ?
O4 Dy01 O5 151.46(8) . . ?
O3 Dy01 S2 84.98(7) . . ?
O3 Dy01 S3 67.27(6) . . ?
O3 Dy01 S1 76.97(7) . . ?
O3 Dy01 O1 123.05(9) . . ?
O3 Dy01 O2 135.48(9) . . ?
O3 Dy01 O5 68.79(8) . . ?
O3 Dy01 O4 139.55(8) . . ?
C6 S2 Dy01 98.79(11) . . ?
C11 S3 Dy01 98.46(11) . . ?
C1 S1 Dy01 100.69(10) . . ?
N1 O1 Dy01 127.37(17) . . ?
N2 O2 Dy01 123.05(17) . . ?
Dy01 O5 H5A 128.7 . . ?
Dy01 O5 H5B 126.6 . . ?
H5A O5 H5B 104.5 . . ?
Dy01 O4 H4A 109.4 . . ?
Dy01 O4 H4B 109.4 . . ?
H4A O4 H4B 104.3 . . ?
N3 O3 Dy01 127.02(18) . . ?
H6A O6 H6B 104.5 . . ?
O3 N3 C11 119.4(3) . . ?
O3 N3 C15 117.0(3) . . ?
C15 N3 C11 123.6(3) . . ?
O1 N1 C1 119.9(2) . . ?
O1 N1 C5 117.4(3) . . ?
C5 N1 C1 122.7(3) . . ?
O2 N2 C6 120.0(2) . . ?
O2 N2 C10 117.7(3) . . ?
C10 N2 C6 122.3(3) . . ?
N1 C1 S1 119.3(2) . . ?
N1 C1 C2 116.2(3) . . ?
C2 C1 S1 124.4(3) . . ?
N3 C11 S3 120.5(2) . . ?
N3 C11 C12 115.4(3) . . ?
C12 C11 S3 124.1(3) . . ?
N3 C15 H15 119.8 . . ?
N3 C15 C14 120.3(4) . . ?
C14 C15 H15 119.8 . . ?
N2 C6 S2 119.3(2) . . ?
N2 C6 C7 116.2(3) . . ?
C7 C6 S2 124.4(3) . . ?
N1 C5 H5 119.8 . . ?
N1 C5 C4 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.7(4) . . ?
C13 C14 H14 120.6 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
N2 C10 H10 119.6 . . ?
N2 C10 C9 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(4) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
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
Dy01 S2 2.7998(9) . ?
Dy01 S3 2.8642(9) . ?
Dy01 S1 2.8246(9) . ?
Dy01 O1 2.343(2) . ?
Dy01 O2 2.360(2) . ?
Dy01 O5 2.392(2) . ?
Dy01 O4 2.389(2) . ?
Dy01 O3 2.335(2) . ?
S2 C6 1.712(4) . ?
S3 C11 1.705(4) . ?
S1 C1 1.714(3) . ?
O1 N1 1.349(3) . ?
O2 N2 1.347(3) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8502 . ?
O4 H4A 0.8535 . ?
O4 H4B 0.8533 . ?
O3 N3 1.348(3) . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8500 . ?
N3 C11 1.370(4) . ?
N3 C15 1.359(4) . ?
N1 C1 1.372(4) . ?
N1 C5 1.363(4) . ?
N2 C6 1.379(4) . ?
N2 C10 1.357(4) . ?
C1 C2 1.411(4) . ?
C11 C12 1.418(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(6) . ?
C6 C7 1.401(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.367(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.384(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.370(5) . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.367(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(7) . ?
C9 H9 0.9300 . ?
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
Dy01 S2 C6 N2 21.7(3) . . . . ?
Dy01 S2 C6 C7 -159.9(3) . . . . ?
Dy01 S3 C11 N3 -18.9(3) . . . . ?
Dy01 S3 C11 C12 162.0(3) . . . . ?
Dy01 S1 C1 N1 13.6(3) . . . . ?
Dy01 S1 C1 C2 -165.5(3) . . . . ?
Dy01 O1 N1 C1 -21.7(4) . . . . ?
Dy01 O1 N1 C5 157.9(2) . . . . ?
Dy01 O2 N2 C6 -28.7(3) . . . . ?
Dy01 O2 N2 C10 151.9(2) . . . . ?
Dy01 O3 N3 C11 23.3(4) . . . . ?
Dy01 O3 N3 C15 -157.1(2) . . . . ?
S2 C6 C7 C8 -177.4(4) . . . . ?
S3 C11 C12 C13 177.4(3) . . . . ?
S1 C1 C2 C3 -179.6(3) . . . . ?
O1 N1 C1 S1 0.6(4) . . . . ?
O1 N1 C1 C2 179.8(3) . . . . ?
O1 N1 C5 C4 178.7(3) . . . . ?
O2 N2 C6 S2 -1.3(4) . . . . ?
O2 N2 C6 C7 -179.8(3) . . . . ?
O2 N2 C10 C9 178.6(4) . . . . ?
O3 N3 C11 S3 3.2(4) . . . . ?
O3 N3 C11 C12 -177.7(3) . . . . ?
O3 N3 C15 C14 178.9(3) . . . . ?
N3 C11 C12 C13 -1.7(5) . . . . ?
N3 C15 C14 C13 -1.0(6) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
N1 C5 C4 C3 1.6(6) . . . . ?
N2 C6 C7 C8 1.1(6) . . . . ?
N2 C10 C9 C8 1.5(7) . . . . ?
C1 N1 C5 C4 -1.7(5) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C11 N3 C15 C14 -1.5(5) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C15 N3 C11 S3 -176.4(2) . . . . ?
C15 N3 C11 C12 2.8(4) . . . . ?
C15 C14 C13 C12 1.9(6) . . . . ?
C6 N2 C10 C9 -0.9(6) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C5 N1 C1 S1 -179.0(3) . . . . ?
C5 N1 C1 C2 0.3(5) . . . . ?
C5 C4 C3 C2 -0.1(6) . . . . ?
C10 N2 C6 S2 178.1(3) . . . . ?
C10 N2 C6 C7 -0.4(5) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
