#------------------------------------------------------------------------------
#$Date: 2022-10-05 00:56:31 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130801.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_7130801
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 N3 O5 S3 Yb, H2 O'
_chemical_formula_sum            'C15 H18 N3 O6 S3 Yb'
_chemical_formula_weight         605.54
_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             2021-10-26
_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                111.299(2)
_cell_angle_beta                 94.085(2)
_cell_angle_gamma                91.071(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4273(3)
_cell_length_b                   11.0844(4)
_cell_length_c                   13.0835(5)
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.66
_cell_measurement_theta_min      2.75
_cell_volume                     999.86(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 0.998
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81495
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.711
_diffrn_reflns_theta_min         1.974
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.027
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1016 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.7522.
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    2.011
_exptl_crystal_description       plate
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.188
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0186P)²+1.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6294
_reflns_number_total             6745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03352f2.cif
_cod_data_source_block           a_CCDC5
_cod_database_code               7130801
_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   0.452
_shelx_estimated_absorpt_t_min   0.375
_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.a Free rotating group:
 O6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C15(H15), C14(H14), C2(H2), C4(H4), C12(H12), C3(H3),
 C9(H9), C8(H8), C7(H7), C13(H13)
;
_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
Yb1 Yb 0.27539(2) 0.71592(2) 0.62865(2) 0.02057(3) Uani 1 1 d . . . . .
S3 S 0.46997(9) 0.94175(7) 0.77498(6) 0.03610(15) Uani 1 1 d . . . . .
S2 S 0.31324(11) 0.69403(7) 0.83170(6) 0.03712(15) Uani 1 1 d . . . . .
S1 S 0.26895(13) 0.86349(7) 0.49704(6) 0.04059(17) Uani 1 1 d . . . . .
O2 O 0.3005(3) 0.50170(17) 0.61076(14) 0.0275(3) Uani 1 1 d . . . . .
O1 O 0.2370(3) 0.58722(17) 0.44525(15) 0.0296(4) Uani 1 1 d . . . . .
O4 O 0.5751(3) 0.6886(2) 0.58613(19) 0.0327(4) Uani 1 1 d . . . . .
O3 O 0.0879(3) 0.87877(18) 0.71201(16) 0.0329(4) Uani 1 1 d . . . . .
O6 O -0.2234(3) 0.8934(2) 0.5893(2) 0.0403(5) Uani 1 1 d G . . . .
H6A H -0.116759 0.906904 0.620619 0.061 Uiso 1 1 d G U . . .
H6B H -0.241698 0.946212 0.556371 0.061 Uiso 1 1 d G U . . .
O5 O -0.0228(3) 0.6352(2) 0.6138(2) 0.0355(4) Uani 1 1 d . . . . .
N3 N 0.1218(3) 0.9749(2) 0.80963(18) 0.0274(4) Uani 1 1 d . . . . .
N1 N 0.2811(3) 0.6194(2) 0.35984(17) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.2428(3) 0.4560(2) 0.68599(18) 0.0270(4) Uani 1 1 d . . . . .
C11 C 0.2973(4) 1.0125(2) 0.8509(2) 0.0293(5) Uani 1 1 d . . . . .
C1 C 0.2999(4) 0.7472(3) 0.3726(2) 0.0298(5) Uani 1 1 d . . . . .
C5 C 0.3062(4) 0.5214(3) 0.2643(2) 0.0344(5) Uani 1 1 d . . . . .
H5 H 0.295721 0.436018 0.260369 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2393(4) 0.5356(3) 0.7926(2) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.1919(4) 0.3282(3) 0.6493(3) 0.0381(6) Uani 1 1 d . . . . .
H10 H 0.195743 0.277490 0.575280 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0222(4) 1.0320(3) 0.8626(2) 0.0362(6) Uani 1 1 d . . . . .
H15 H -0.138607 1.004501 0.830132 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0025(6) 1.1296(3) 0.9632(3) 0.0473(8) Uani 1 1 d . . . . .
H14 H -0.096083 1.169443 0.999377 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3461(5) 0.7718(3) 0.2787(3) 0.0419(7) Uani 1 1 d . . . . .
H2 H 0.362294 0.857217 0.283592 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3469(4) 0.5467(3) 0.1729(2) 0.0419(7) Uani 1 1 d . . . . .
H4 H 0.360347 0.479326 0.106561 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3206(5) 1.1112(3) 0.9560(2) 0.0436(7) Uani 1 1 d . . . . .
H12 H 0.437054 1.138088 0.988783 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3675(5) 0.6743(4) 0.1817(3) 0.0466(8) Uani 1 1 d . . . . .
H3 H 0.396174 0.693469 0.121077 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1348(5) 0.2733(4) 0.7205(3) 0.0524(9) Uani 1 1 d . . . . .
H9 H 0.101282 0.185464 0.695529 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1278(5) 0.3504(4) 0.8295(3) 0.0542(9) Uani 1 1 d . . . . .
H8 H 0.088948 0.314771 0.878911 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1778(5) 0.4786(4) 0.8650(3) 0.0475(8) Uani 1 1 d . . . . .
H7 H 0.171375 0.529859 0.938747 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1774(6) 1.1684(3) 1.0108(3) 0.0539(10) Uani 1 1 d . . . . .
H13 H 0.196525 1.233344 1.080139 0.065 Uiso 1 1 calc R U . . .
H5A H -0.067(6) 0.568(4) 0.594(4) 0.055(12) Uiso 1 1 d . . . . .
H4A H 0.631(6) 0.750(4) 0.584(4) 0.055(12) Uiso 1 1 d . . . . .
H5B H -0.081(6) 0.692(5) 0.647(4) 0.064(14) Uiso 1 1 d . . . . .
H4B H 0.592(6) 0.634(4) 0.534(4) 0.054(13) Uiso 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'
Yb Yb -0.3850 5.5486 '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
S3 Yb1 H5B 118.3(10) . . ?
S3 Yb1 H4B 88.3(10) . . ?
S2 Yb1 S3 72.65(2) . . ?
S2 Yb1 S1 151.24(2) . . ?
S2 Yb1 H5B 84.4(10) . . ?
S2 Yb1 H4B 105.7(9) . . ?
S1 Yb1 S3 80.47(2) . . ?
S1 Yb1 H5B 99.9(10) . . ?
S1 Yb1 H4B 83.1(9) . . ?
O2 Yb1 S3 129.98(5) . . ?
O2 Yb1 S2 69.18(5) . . ?
O2 Yb1 S1 138.80(5) . . ?
O2 Yb1 O4 80.37(7) . . ?
O2 Yb1 O5 75.19(7) . . ?
O2 Yb1 H5B 89.0(10) . . ?
O2 Yb1 H4B 72.6(9) . . ?
O1 Yb1 S3 141.20(5) . . ?
O1 Yb1 S2 139.98(5) . . ?
O1 Yb1 S1 68.72(5) . . ?
O1 Yb1 O2 71.05(6) . . ?
O1 Yb1 O4 79.17(8) . . ?
O1 Yb1 O5 78.76(8) . . ?
O1 Yb1 H5B 90.6(10) . . ?
O1 Yb1 H4B 65.7(9) . . ?
O4 Yb1 S3 74.45(6) . . ?
O4 Yb1 S2 98.38(6) . . ?
O4 Yb1 S1 83.77(6) . . ?
O4 Yb1 O5 151.25(8) . . ?
O4 Yb1 H5B 167.1(11) . . ?
O4 Yb1 H4B 14.1(9) . . ?
O3 Yb1 S3 67.93(5) . . ?
O3 Yb1 S2 84.10(6) . . ?
O3 Yb1 S1 76.37(6) . . ?
O3 Yb1 O2 135.93(7) . . ?
O3 Yb1 O1 123.37(7) . . ?
O3 Yb1 O4 139.67(7) . . ?
O3 Yb1 O5 68.80(7) . . ?
O3 Yb1 H5B 53.0(11) . . ?
O3 Yb1 H4B 150.6(10) . . ?
O5 Yb1 S3 133.54(6) . . ?
O5 Yb1 S2 86.96(6) . . ?
O5 Yb1 S1 104.94(6) . . ?
O5 Yb1 H5B 15.9(10) . . ?
O5 Yb1 H4B 138.0(10) . . ?
H5B Yb1 H4B 153.5(14) . . ?
C11 S3 Yb1 98.03(9) . . ?
C6 S2 Yb1 98.35(9) . . ?
C1 S1 Yb1 100.50(9) . . ?
N2 O2 Yb1 122.12(14) . . ?
N1 O1 Yb1 126.77(14) . . ?
Yb1 O4 H4A 118(3) . . ?
Yb1 O4 H4B 117(3) . . ?
H4A O4 H4B 105(4) . . ?
N3 O3 Yb1 126.69(15) . . ?
H6A O6 H6B 109.5 . . ?
Yb1 O5 H5A 134(3) . . ?
Yb1 O5 H5B 108(3) . . ?
H5A O5 H5B 116(5) . . ?
O3 N3 C11 119.5(2) . . ?
O3 N3 C15 117.3(2) . . ?
C15 N3 C11 123.1(2) . . ?
O1 N1 C1 119.8(2) . . ?
O1 N1 C5 117.4(2) . . ?
C5 N1 C1 122.8(2) . . ?
O2 N2 C6 120.5(2) . . ?
O2 N2 C10 116.7(2) . . ?
C6 N2 C10 122.8(2) . . ?
N3 C11 S3 119.95(19) . . ?
N3 C11 C12 115.7(3) . . ?
C12 C11 S3 124.3(2) . . ?
N1 C1 S1 119.20(19) . . ?
N1 C1 C2 115.9(3) . . ?
C2 C1 S1 124.9(2) . . ?
N1 C5 H5 119.7 . . ?
N1 C5 C4 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
N2 C6 S2 119.31(19) . . ?
N2 C6 C7 116.3(3) . . ?
C7 C6 S2 124.4(2) . . ?
N2 C10 H10 119.7 . . ?
N2 C10 C9 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
N3 C15 H15 119.8 . . ?
N3 C15 C14 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.1 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.8(3) . . ?
C8 C9 H9 120.6 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.2 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
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
Yb1 S3 2.8301(7) . ?
Yb1 S2 2.7496(7) . ?
Yb1 S1 2.7714(7) . ?
Yb1 O2 2.3122(17) . ?
Yb1 O1 2.2967(18) . ?
Yb1 O4 2.3317(19) . ?
Yb1 O3 2.2953(18) . ?
Yb1 O5 2.341(2) . ?
Yb1 H5B 2.69(5) . ?
Yb1 H4B 2.75(4) . ?
S3 C11 1.703(3) . ?
S2 C6 1.708(3) . ?
S1 C1 1.705(3) . ?
O2 N2 1.350(3) . ?
O1 N1 1.349(3) . ?
O4 H4A 0.80(5) . ?
O4 H4B 0.75(5) . ?
O3 N3 1.336(3) . ?
O6 H6A 0.8498 . ?
O6 H6B 0.8507 . ?
O5 H5A 0.75(5) . ?
O5 H5B 0.78(5) . ?
N3 C11 1.371(3) . ?
N3 C15 1.355(3) . ?
N1 C1 1.368(3) . ?
N1 C5 1.354(3) . ?
N2 C6 1.355(3) . ?
N2 C10 1.357(4) . ?
C11 C12 1.409(4) . ?
C1 C2 1.414(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(4) . ?
C6 C7 1.412(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.369(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.364(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.389(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(5) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.377(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.360(5) . ?
C7 H7 0.9300 . ?
C13 H13 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
Yb1 S3 C11 N3 -19.2(2) . . . . ?
Yb1 S3 C11 C12 161.6(2) . . . . ?
Yb1 S2 C6 N2 21.4(2) . . . . ?
Yb1 S2 C6 C7 -160.5(3) . . . . ?
Yb1 S1 C1 N1 13.6(2) . . . . ?
Yb1 S1 C1 C2 -165.8(2) . . . . ?
Yb1 O2 N2 C6 -28.0(3) . . . . ?
Yb1 O2 N2 C10 152.8(2) . . . . ?
Yb1 O1 N1 C1 -21.4(3) . . . . ?
Yb1 O1 N1 C5 158.07(19) . . . . ?
Yb1 O3 N3 C11 24.3(3) . . . . ?
Yb1 O3 N3 C15 -156.61(19) . . . . ?
S3 C11 C12 C13 177.0(3) . . . . ?
S2 C6 C7 C8 -177.2(3) . . . . ?
S1 C1 C2 C3 -179.5(3) . . . . ?
O2 N2 C6 S2 -1.3(3) . . . . ?
O2 N2 C6 C7 -179.6(2) . . . . ?
O2 N2 C10 C9 178.8(3) . . . . ?
O1 N1 C1 S1 0.5(3) . . . . ?
O1 N1 C1 C2 -179.9(2) . . . . ?
O1 N1 C5 C4 178.4(3) . . . . ?
O3 N3 C11 S3 3.0(3) . . . . ?
O3 N3 C11 C12 -177.8(2) . . . . ?
O3 N3 C15 C14 179.1(3) . . . . ?
N3 C11 C12 C13 -2.3(4) . . . . ?
N3 C15 C14 C13 -0.6(5) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
N1 C5 C4 C3 2.1(5) . . . . ?
N2 C6 C7 C8 1.0(5) . . . . ?
N2 C10 C9 C8 0.8(5) . . . . ?
C11 N3 C15 C14 -1.8(4) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C1 N1 C5 C4 -2.1(4) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C5 N1 C1 S1 -178.9(2) . . . . ?
C5 N1 C1 C2 0.6(4) . . . . ?
C5 C4 C3 C2 -0.6(5) . . . . ?
C6 N2 C10 C9 -0.4(5) . . . . ?
C10 N2 C6 S2 177.8(2) . . . . ?
C10 N2 C6 C7 -0.5(4) . . . . ?
C10 C9 C8 C7 -0.3(6) . . . . ?
C15 N3 C11 S3 -176.1(2) . . . . ?
C15 N3 C11 C12 3.2(4) . . . . ?
C15 C14 C13 C12 1.5(5) . . . . ?
C9 C8 C7 C6 -0.7(6) . . . . ?
