#------------------------------------------------------------------------------
#$Date: 2025-11-27 03:46:06 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303452 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/13/7251340.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_7251340
loop_
_publ_author_name
'Pavić, Luka'
'Miočić, Filip'
'Razum, Marta'
'Sarjanović, Josipa'
'Pisk, Jana'
_publ_section_title
;
 From structure to function: tunable electrical and catalytic properties
 in rare Mo(vi)-thiophene-2-carboxylic acid hydrazone complexes obtained
 mechanochemically
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              46194
_journal_page_last               46206
_journal_paper_doi               10.1039/D5RA07456H
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C12 H10 N2 O2 S'
_chemical_formula_sum            'C12 H10 N2 O2 S'
_chemical_formula_weight         246.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-08-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4454(3)
_cell_length_b                   5.36070(10)
_cell_length_c                   10.9087(2)
_cell_measurement_reflns_used    5013
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.9380
_cell_measurement_theta_min      6.0970
_cell_volume                     1137.13(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  98.00   0.50    0.08    --  111.50 -95.00-120.00   82
  2  ω     42.00  95.00   0.50    0.08    --  111.50 -95.00 -90.00  106
  3  ω     82.00 110.00   0.50    0.08    --  111.50-125.00  30.00   56
  4  ω     44.00 106.00   0.50    0.08    --  111.50-101.00  50.00  124
  5  ω     44.00 106.00   0.50    0.08    --  111.50 -85.00 142.00  124
  6  ω     43.00  69.00   0.50    0.08    --  111.50 -61.00  60.00   52
  7  ω     41.00  66.00   0.50    0.08    --  111.50 -61.00  30.00   50
  8  ω     48.00 105.00   0.50    0.08    --  111.50 -77.00  60.00  114
  9  ω     42.00  79.00   0.50    0.08    --  111.50 -77.00 150.00   74
 10  ω     42.00  70.00   0.50    0.08    --  111.50 -61.00  90.00   56
 11  ω    139.00 165.00   0.50    0.08    --  111.50  85.00 -98.00   52
 12  ω     94.00 175.00   0.50    0.08    --  111.50  77.00-150.00  162
 13  ω    107.00 132.00   0.50    0.08    --  111.50  61.00-180.00   50
 14  ω    141.00 166.00   0.50    0.08    --  111.50  61.00-180.00   50
 15  ω    122.00 149.00   0.50    0.08    --  111.50  45.00-150.00   54
 16  ω     95.00 143.00   0.50    0.08    --  111.50  77.00-120.00   96
 17  ω     43.00  98.00   0.50    0.05    --   50.15  45.00  58.00  110
 18  ω    107.00 135.00   0.50    0.08    --  111.50  45.00  58.00   56
 19  ω    131.00 174.00   0.50    0.08    --  111.50  61.00 -60.00   86
 20  ω    106.00 131.00   0.50    0.08    --  111.50  15.00-150.00   50
 21  ω    -26.00  15.00   0.50    0.05    --  -50.15  19.00-180.00   82
 22  ω    -50.00 -21.00   0.50    0.08    --  -90.00  45.00   0.00   58
 23  ω    -50.00 -18.00   0.50    0.08    --  -90.00  45.00  58.00   64
 24  ω   -120.00 -95.00   0.50    0.05    --  -50.15 -77.00 -60.00   50
 25  ω   -119.00 -81.00   0.50    0.05    --  -50.15-125.00 -60.00   76
 26  ω   -156.00-130.00   0.50    0.08    --  -90.00-101.00  50.00   52
 27  ω   -119.00 -94.00   0.50    0.05    --  -50.15-125.00 120.00   50
 28  ω   -119.00 -88.00   0.50    0.05    --  -50.15-125.00  60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0422964000
_diffrn_orient_matrix_UB_12      0.1160982000
_diffrn_orient_matrix_UB_13      0.0567186000
_diffrn_orient_matrix_UB_21      -0.0123262000
_diffrn_orient_matrix_UB_22      0.0459081000
_diffrn_orient_matrix_UB_23      -0.2681232000
_diffrn_orient_matrix_UB_31      -0.0658420000
_diffrn_orient_matrix_UB_32      0.0659684000
_diffrn_orient_matrix_UB_33      0.0866684000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7899
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.746
_diffrn_reflns_theta_min         4.548
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.099
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 751 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_extinction_coef       0.0043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2155
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+0.0220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.783
_reflns_Friedel_fraction_max     0.732
_reflns_number_gt                2042
_reflns_number_total             2155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra07456h2.cif
_cod_data_source_block           exp_7482
_cod_database_code               7251340
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_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   0.791
_shelx_estimated_absorpt_t_min   0.578
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C10B-C11B \\sim C10A-C12B
 with sigma of 0.02
 S2B-C11A \\sim S1A-C12A
 with sigma of 0.02
 C11B-C11A \\sim C12B-C12A
 with sigma of 0.02
 S2B-C8 \\sim S1A-C8
 with sigma of 0.04
 S2B-C10B \\sim S1A-C10A
 with sigma of 0.04
 S2B-C11B \\sim S1A-C12B
 with sigma of 0.04
 C8-C10B \\sim C8-C10A
 with sigma of 0.04
 C10B-C11A \\sim C10A-C12A
 with sigma of 0.04
3. Others
 Sof(C10A)=Sof(H10A)=Sof(C12B)=Sof(H12B)=Sof(C12A)=Sof(H12A)=Sof(S1A)=1-FVAR(1)
 Sof(S2B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C11A)=Sof(H11A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), N1(H1), C3(H3), C6(H6), C4(H4), C10B(H10B), C5(H5), C11B(H11B),
 C11A(H11A), C10A(H10A), C12B(H12B), C12A(H12A)
4.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.793
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
S2B S 0.93224(6) 0.18593(19) 0.79733(12) 0.0631(5) Uani 0.792(6) 1 d D . P A 1
C1 C 0.69299(9) -0.8754(4) 0.69646(19) 0.0432(4) Uani 1 1 d . . . . .
C7 C 0.73750(10) -0.6764(4) 0.65277(19) 0.0454(5) Uani 1 1 d . . . . .
H7 H 0.742092 -0.648930 0.568997 0.054 Uiso 1 1 calc R U . . .
C8 C 0.84687(12) -0.2080(4) 0.7609(2) 0.0489(5) Uani 1 1 d D . . . .
N1 N 0.81297(9) -0.3588(4) 0.68123(17) 0.0470(4) Uani 1 1 d . . . . .
H1 H 0.818124 -0.341712 0.603379 0.056 Uiso 1 1 calc R U . . .
N2 N 0.77018(8) -0.5397(3) 0.72806(16) 0.0461(4) Uani 1 1 d . . . . .
O1 O 0.83771(12) -0.2118(4) 0.87078(17) 0.0733(6) Uani 1 1 d . . . . .
O2 O 0.70824(9) -0.7666(3) 0.91009(15) 0.0556(4) Uani 1 1 d . . . . .
H2 H 0.732208 -0.659198 0.877835 0.083 Uiso 1 1 calc R U . . .
C3 C 0.63853(11) -1.1103(4) 0.8591(2) 0.0515(5) Uani 1 1 d . . . . .
H3 H 0.629698 -1.134449 0.942044 0.062 Uiso 1 1 calc R U . . .
C2 C 0.68052(9) -0.9151(4) 0.82202(19) 0.0450(4) Uani 1 1 d . . . . .
C6 C 0.66245(11) -1.0374(5) 0.6124(2) 0.0502(5) Uani 1 1 d . . . . .
H6 H 0.669751 -1.012048 0.529111 0.060 Uiso 1 1 calc R U . . .
C4 C 0.60981(12) -1.2687(4) 0.7736(3) 0.0549(5) Uani 1 1 d . . . . .
H4 H 0.582149 -1.400147 0.799321 0.066 Uiso 1 1 calc R U . . .
C10B C 0.9292(6) -0.035(2) 0.5950(11) 0.067(3) Uani 0.792(6) 1 d D . P A 1
H10B H 0.916774 -0.142147 0.531849 0.080 Uiso 0.792(6) 1 calc R U P A 1
C5 C 0.62190(11) -1.2332(5) 0.6494(2) 0.0546(5) Uani 1 1 d . . . . .
H5 H 0.602754 -1.340781 0.591896 0.066 Uiso 1 1 calc R U . . .
C11B C 0.9808(6) 0.1436(18) 0.5815(7) 0.0616(18) Uani 0.792(6) 1 d D . P A 1
H11B H 1.008192 0.163632 0.512344 0.074 Uiso 0.792(6) 1 calc R U P A 1
C11A C 0.9849(5) 0.2810(19) 0.6834(9) 0.076(4) Uani 0.792(6) 1 d D . P A 1
H11A H 1.014246 0.417237 0.690909 0.091 Uiso 0.792(6) 1 calc R U P A 1
C10A C 0.9252(14) 0.181(5) 0.748(2) 0.091(10) Uani 0.208(6) 1 d D . P A 2
H10A H 0.905454 0.255838 0.816643 0.109 Uiso 0.208(6) 1 calc R U P A 2
C12B C 0.9811(19) 0.294(6) 0.692(3) 0.065(13) Uani 0.208(6) 1 d D . P A 2
H12B H 1.013324 0.404460 0.723392 0.077 Uiso 0.208(6) 1 calc R U P A 2
C12A C 0.975(3) 0.200(5) 0.579(3) 0.071(11) Uani 0.208(6) 1 d D . P A 2
H12A H 0.991941 0.283861 0.509939 0.085 Uiso 0.208(6) 1 calc R U P A 2
S1A S 0.9366(5) -0.0809(18) 0.5684(9) 0.0542(18) Uani 0.208(6) 1 d D . P A 2
C9 C 0.89859(10) -0.0403(4) 0.7053(2) 0.0476(5) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C11A S2B C9 90.8(3) . . ?
C2 C1 C7 122.19(19) . . ?
C6 C1 C7 119.65(18) . . ?
C6 C1 C2 118.15(19) . . ?
C1 C7 H7 119.7 . . ?
N2 C7 C1 120.59(17) . . ?
N2 C7 H7 119.7 . . ?
N1 C8 C9 115.41(18) . . ?
O1 C8 N1 123.5(2) . . ?
O1 C8 C9 121.1(2) . . ?
C8 N1 H1 120.8 . . ?
C8 N1 N2 118.38(17) . . ?
N2 N1 H1 120.8 . . ?
C7 N2 N1 117.95(16) . . ?
C2 O2 H2 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.3(2) . . ?
O2 C2 C1 122.07(17) . . ?
O2 C2 C3 117.97(19) . . ?
C3 C2 C1 120.0(2) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C11B C10B H10B 122.3 . . ?
C9 C10B H10B 122.3 . . ?
C9 C10B C11B 115.4(8) . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C10B C11B H11B 125.2 . . ?
C11A C11B C10B 109.5(8) . . ?
C11A C11B H11B 125.2 . . ?
S2B C11A H11A 122.9 . . ?
C11B C11A S2B 114.2(7) . . ?
C11B C11A H11A 122.9 . . ?
C12B C10A H10A 119.4 . . ?
C9 C10A H10A 119.4 . . ?
C9 C10A C12B 121.2(17) . . ?
C10A C12B H12B 129.7 . . ?
C12A C12B C10A 101(3) . . ?
C12A C12B H12B 129.7 . . ?
C12B C12A H12A 122.2 . . ?
C12B C12A S1A 116(2) . . ?
S1A C12A H12A 122.2 . . ?
C9 S1A C12A 91.3(13) . . ?
C8 C9 S2B 116.84(17) . . ?
C8 C9 S1A 125.8(4) . . ?
C10B C9 S2B 110.0(5) . . ?
C10B C9 C8 133.1(5) . . ?
C10A C9 C8 129.7(9) . . ?
C10A C9 S1A 104.5(9) . . ?
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
S2B C11A 1.690(9) . ?
S2B C9 1.705(3) . ?
C1 C7 1.454(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.395(3) . ?
C7 H7 0.9300 . ?
C7 N2 1.271(3) . ?
C8 N1 1.358(3) . ?
C8 O1 1.212(3) . ?
C8 C9 1.479(3) . ?
N1 H1 0.8600 . ?
N1 N2 1.376(2) . ?
O2 H2 0.8200 . ?
O2 C2 1.359(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(3) . ?
C3 C4 1.380(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.373(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.393(14) . ?
C10B C9 1.343(11) . ?
C5 H5 0.9300 . ?
C11B H11B 0.9300 . ?
C11B C11A 1.335(9) . ?
C11A H11A 0.9300 . ?
C10A H10A 0.9300 . ?
C10A C12B 1.39(3) . ?
C10A C9 1.38(2) . ?
C12B H12B 0.9300 . ?
C12B C12A 1.34(2) . ?
C12A H12A 0.9300 . ?
C12A S1A 1.69(3) . ?
S1A C9 1.681(11) . ?
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
C1 C7 N2 N1 178.26(17) . . . . ?
C1 C6 C5 C4 1.2(3) . . . . ?
C7 C1 C2 O2 1.4(3) . . . . ?
C7 C1 C2 C3 -178.91(18) . . . . ?
C7 C1 C6 C5 177.76(19) . . . . ?
C8 N1 N2 C7 178.48(19) . . . . ?
N1 C8 C9 S2B 169.74(16) . . . . ?
N1 C8 C9 C10B -14.7(8) . . . . ?
N1 C8 C9 C10A 157.1(15) . . . . ?
N1 C8 C9 S1A -21.1(5) . . . . ?
O1 C8 N1 N2 -5.6(3) . . . . ?
O1 C8 C9 S2B -12.2(3) . . . . ?
O1 C8 C9 C10B 163.3(8) . . . . ?
O1 C8 C9 C10A -24.9(15) . . . . ?
O1 C8 C9 S1A 157.0(5) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C2 C1 C7 N2 4.3(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C6 C1 C7 N2 -174.26(18) . . . . ?
C6 C1 C2 O2 179.93(19) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C4 C3 C2 C1 1.1(3) . . . . ?
C4 C3 C2 O2 -179.2(2) . . . . ?
C10B C11B C11A S2B 4.3(14) . . . . ?
C11B C10B C9 S2B 1.5(12) . . . . ?
C11B C10B C9 C8 -174.2(7) . . . . ?
C11A S2B C9 C8 177.3(4) . . . . ?
C11A S2B C9 C10B 0.8(7) . . . . ?
C10A C12B C12A S1A -27(4) . . . . ?
C12B C10A C9 C8 170(2) . . . . ?
C12B C10A C9 S1A -11(3) . . . . ?
C12B C12A S1A C9 21(4) . . . . ?
C12A S1A C9 C8 173.7(17) . . . . ?
C12A S1A C9 C10A -5(2) . . . . ?
C9 S2B C11A C11B -3.0(10) . . . . ?
C9 C8 N1 N2 172.42(16) . . . . ?
C9 C10B C11B C11A -3.7(15) . . . . ?
C9 C10A C12B C12A 25(4) . . . . ?
