#------------------------------------------------------------------------------
#$Date: 2023-06-12 12:14:11 +0300 (Mon, 12 Jun 2023) $
#$Revision: 284451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107348.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_8107348
loop_
_publ_author_name
'Al-Wahaibi, Lamya H.'
'Blacque, Olivier'
'Al-Shaalan, Nora H.'
'Tiekink, Edward R. T.'
'El-Emam, Ali A.'
_publ_section_title
;
 Crystal structure of
 N-ethyl-4-[3-(trifluoromethyl)-phenyl]piperazine-1-carbothioamide,
 C14H18F3N3S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              45
_journal_page_last               47
_journal_paper_doi               10.1515/ncrs-2022-0450
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C14 H18 F3 N3 S'
_chemical_formula_sum            'C14 H18 F3 N3 S'
_chemical_formula_weight         317.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-01
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.4768(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.61919(4)
_cell_length_b                   29.1507(3)
_cell_length_c                   11.27803(10)
_cell_measurement_reflns_used    11444
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.2470
_cell_measurement_theta_min      3.0020
_cell_volume                     1513.98(2)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'OLEX2 [4]'
_computing_publication_material  'OLEX2 [4]'
_computing_structure_refinement  'SHELXL [3]'
_computing_structure_solution    'SHELXT [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_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  ω    -65.00  30.20   0.80    3.00    --  -42.61  37.00-120.00  119
  2  ω    -65.00  30.20   0.80    3.00    --  -42.61  37.00   0.00  119
  3  ω    -87.00  -5.40   0.80    3.00    --  -42.61 125.00 -60.00  102
  4  ω     36.00 108.00   0.80   12.00    --  111.00-111.00  90.00   90
  5  ω    104.00 178.40   0.80   12.00    --  111.00 111.00-120.00   93
  6  ω     36.00 135.20   0.80   12.00    --  111.00 -30.00 150.00  124
  7  ω     87.00 178.20   0.80   12.00    --  111.00  45.00   0.00  114
  8  ω     87.00 178.20   0.80   12.00    --  111.00  45.00  60.00  114
  9  ω    104.00 178.40   0.80   12.00    --  111.00 111.00   0.00   93
 10  ω    104.00 178.40   0.80   12.00    --  111.00 111.00 -90.00   93
 11  ω    104.00 178.40   0.80   12.00    --  111.00 111.00 150.00   93
 12  ω     36.00 108.00   0.80   12.00    --  111.00-111.00-120.00   90
 13  ω     30.00 106.80   0.80   12.00    --  111.00 -94.00 150.00   96
 14  ω     83.00 178.20   0.80   12.00    --  111.00  61.00-120.00  119
 15  ω   -113.00 -15.40   0.80    3.00    --  -42.61 -57.00  60.00  122
 16  ω   -113.00 -15.40   0.80    3.00    --  -42.61 -57.00-150.00  122
 17  ω   -113.00 -15.40   0.80    3.00    --  -42.61 -57.00 -60.00  122
 18  ω     83.00 114.20   0.80   12.00    --  111.00  61.00 -60.00   39
 19  ω     87.00 178.20   0.80   12.00    --  111.00  45.00-180.00  114
 20  ω     83.00 178.20   0.80   12.00    --  111.00  61.00 120.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2454388000
_diffrn_orient_matrix_UB_12      0.0348152000
_diffrn_orient_matrix_UB_13      0.0306342000
_diffrn_orient_matrix_UB_21      -0.0383075000
_diffrn_orient_matrix_UB_22      0.0191168000
_diffrn_orient_matrix_UB_23      -0.1276441000
_diffrn_orient_matrix_UB_31      -0.2239798000
_diffrn_orient_matrix_UB_32      0.0348669000
_diffrn_orient_matrix_UB_33      0.0393390000
_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  0.0162
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15788
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         3.032
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro [1]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0588
_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)+(0.0812P)²+2.1020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2960
_reflns_number_total             3093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0450_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1513.99(3)
_cod_database_code               8107348
_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   0.937
_shelx_estimated_absorpt_t_min   0.682
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1B-C14 \\sim F1A-C14 \\sim F2B-C14 \\sim F2A-C14 \\sim F3B-C14 \\sim F3A-C14
 with sigma of 0.005
 F3B-F1B \\sim F2B-F3B \\sim F2B-F1B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C14 \\sim F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B: within 3A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 3A
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.0077(8) 0.13887(10) 0.6014(3) 0.0518(8) Uani 1 1 d . . . . .
H1A H 0.091089 0.146572 0.526609 0.078 Uiso 1 1 calc R U . . .
H1B H -0.114146 0.111468 0.589903 0.078 Uiso 1 1 calc R U . . .
H1C H 0.164508 0.132875 0.663057 0.078 Uiso 1 1 calc R U . . .
C2 C -0.1743(6) 0.17842(9) 0.6392(2) 0.0397(6) Uani 1 1 d . . . . .
H2A H -0.338581 0.183240 0.578665 0.048 Uiso 1 1 calc R U . . .
H2B H -0.255863 0.170638 0.715243 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0232(5) 0.25208(7) 0.56815(19) 0.0235(4) Uani 1 1 d . . . . .
C4 C 0.2233(6) 0.32746(8) 0.51589(19) 0.0296(5) Uani 1 1 d . . . . .
H4A H 0.080032 0.324900 0.446205 0.036 Uiso 1 1 calc R U . . .
H4B H 0.420077 0.325286 0.487260 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1886(5) 0.37352(8) 0.57601(19) 0.0272(5) Uani 1 1 d . . . . .
H5A H 0.230083 0.398459 0.520192 0.033 Uiso 1 1 calc R U . . .
H5B H -0.014348 0.377036 0.596975 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3377(5) 0.33956(8) 0.76581(19) 0.0273(5) Uani 1 1 d . . . . .
H6A H 0.138233 0.341476 0.791780 0.033 Uiso 1 1 calc R U . . .
H6B H 0.475838 0.342147 0.837163 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3790(5) 0.29401(8) 0.7059(2) 0.0276(5) Uani 1 1 d . . . . .
H7A H 0.582014 0.291312 0.684401 0.033 Uiso 1 1 calc R U . . .
H7B H 0.341862 0.268811 0.761588 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4369(5) 0.42106(8) 0.7331(2) 0.0263(5) Uani 1 1 d . . . . .
C9 C 0.3234(5) 0.46090(8) 0.6790(2) 0.0285(5) Uani 1 1 d . . . . .
H9 H 0.193717 0.458766 0.609566 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3992(5) 0.50383(8) 0.7263(2) 0.0322(5) Uani 1 1 d . . . . .
C11 C 0.5772(7) 0.50860(9) 0.8290(2) 0.0422(6) Uani 1 1 d . . . . .
H11 H 0.623244 0.538034 0.861293 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6876(7) 0.46900(10) 0.8840(3) 0.0488(7) Uani 1 1 d . . . . .
H12 H 0.810089 0.471421 0.955373 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6226(6) 0.42604(9) 0.8367(2) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.704986 0.399548 0.875030 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2839(5) 0.54539(9) 0.6596(2) 0.0442(5) Uani 1 1 d D U . . .
F1A F 0.4357(7) 0.58429(9) 0.6886(3) 0.0474(5) Uani 0.642(5) 1 d D U P A 2
F1B F 0.3499(13) 0.58397(15) 0.7181(5) 0.0486(6) Uani 0.358(5) 1 d D U P A 1
F2A F 0.2987(8) 0.54297(12) 0.5417(2) 0.0476(5) Uani 0.642(5) 1 d D U P A 2
F2B F 0.3990(13) 0.5475(2) 0.5534(4) 0.0470(6) Uani 0.358(5) 1 d D U P A 1
F3A F 0.0078(6) 0.55534(12) 0.6761(3) 0.0490(5) Uani 0.642(5) 1 d D U P A 2
F3B F -0.0038(7) 0.5406(2) 0.6326(6) 0.0480(6) Uani 0.358(5) 1 d D U P A 1
N1 N -0.0072(5) 0.22093(7) 0.65401(18) 0.0303(4) Uani 1 1 d . . . . .
H1 H 0.030(7) 0.2288(11) 0.724(3) 0.036(8) Uiso 1 1 d . . . . .
N2 N 0.1803(4) 0.28986(6) 0.59848(16) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.3860(4) 0.37736(6) 0.68388(16) 0.0255(4) Uani 1 1 d . . . . .
S1 S -0.14082(13) 0.24423(2) 0.42956(5) 0.0308(2) 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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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
0 0 -1 0.0111
0 0 1 0.0211
3 2 -2 0.0865
-3 -2 2 0.0865
0 1 0 0.0235
0 -1 0 0.0325
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
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
C1 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
N1 C2 C1 112.3(2) . .
N1 C2 H2A 109.1 . .
N1 C2 H2B 109.1 . .
N1 C3 N2 116.98(19) . .
N1 C3 S1 120.56(17) . .
N2 C3 S1 122.43(17) . .
H4A C4 H4B 108.1 . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
N2 C4 C5 110.74(18) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 108.0 . .
N3 C5 C4 110.94(18) . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H6A C6 H6B 108.1 . .
C7 C6 H6A 109.6 . .
C7 C6 H6B 109.6 . .
N3 C6 H6A 109.6 . .
N3 C6 H6B 109.6 . .
N3 C6 C7 110.39(18) . .
C6 C7 H7A 109.6 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
N2 C7 C6 110.47(18) . .
N2 C7 H7A 109.6 . .
N2 C7 H7B 109.6 . .
C9 C8 C13 117.6(2) . .
C9 C8 N3 122.5(2) . .
C13 C8 N3 119.8(2) . .
C8 C9 H9 119.8 . .
C10 C9 C8 120.3(2) . .
C10 C9 H9 119.8 . .
C9 C10 C14 117.6(2) . .
C11 C10 C9 121.9(2) . .
C11 C10 C14 120.4(2) . .
C10 C11 H11 121.1 . .
C10 C11 C12 117.9(2) . .
C12 C11 H11 121.1 . .
C11 C12 H12 119.4 . .
C13 C12 C11 121.2(3) . .
C13 C12 H12 119.4 . .
C8 C13 H13 119.5 . .
C12 C13 C8 121.0(2) . .
C12 C13 H13 119.5 . .
F1A C14 C10 113.4(2) . .
F1B C14 C10 112.1(3) . .
F1B C14 F2B 108.1(3) . .
F1B C14 F3B 112.6(3) . .
F2A C14 C10 114.3(2) . .
F2A C14 F1A 102.6(2) . .
F2B C14 C10 109.5(3) . .
F3A C14 C10 114.3(2) . .
F3A C14 F1A 105.4(2) . .
F3A C14 F2A 105.8(3) . .
F3B C14 C10 109.6(3) . .
F3B C14 F2B 104.7(3) . .
C2 N1 H1 114(2) . .
C3 N1 C2 125.0(2) . .
C3 N1 H1 118(2) . .
C3 N2 C4 123.22(18) . .
C3 N2 C7 124.52(18) . .
C4 N2 C7 110.93(18) . .
C6 N3 C5 110.51(17) . .
C8 N3 C5 118.15(18) . .
C8 N3 C6 117.53(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C2 1.508(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 N1 1.463(3) .
C3 N1 1.343(3) .
C3 N2 1.348(3) .
C3 S1 1.698(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.518(3) .
C4 N2 1.462(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 N3 1.466(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.509(3) .
C6 N3 1.466(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 N2 1.467(3) .
C8 C9 1.395(3) .
C8 C13 1.402(3) .
C8 N3 1.402(3) .
C9 H9 0.9500 .
C9 C10 1.394(3) .
C10 C11 1.374(4) .
C10 C14 1.501(4) .
C11 H11 0.9500 .
C11 C12 1.388(4) .
C12 H12 0.9500 .
C12 C13 1.385(4) .
C13 H13 0.9500 .
C14 F1A 1.360(3) .
C14 F1B 1.327(3) .
C14 F2A 1.339(3) .
C14 F2B 1.349(4) .
C14 F3A 1.335(3) .
C14 F3B 1.348(4) .
N1 H1 0.82(3) .
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
C1 C2 N1 C3 90.3(3) . . . .
C4 C5 N3 C6 -56.6(2) . . . .
C4 C5 N3 C8 163.97(19) . . . .
C5 C4 N2 C3 136.6(2) . . . .
C5 C4 N2 C7 -56.1(3) . . . .
C6 C7 N2 C3 -135.4(2) . . . .
C6 C7 N2 C4 57.4(2) . . . .
C7 C6 N3 C5 57.7(2) . . . .
C7 C6 N3 C8 -162.52(19) . . . .
C8 C9 C10 C11 -2.5(4) . . . .
C8 C9 C10 C14 176.4(2) . . . .
C9 C8 C13 C12 0.7(4) . . . .
C9 C8 N3 C5 -4.5(3) . . . .
C9 C8 N3 C6 -141.2(2) . . . .
C9 C10 C11 C12 1.6(4) . . . .
C9 C10 C14 F1A -160.4(3) . . . .
C9 C10 C14 F1B 174.7(4) . . . .
C9 C10 C14 F2A -43.3(3) . . . .
C9 C10 C14 F2B -65.4(4) . . . .
C9 C10 C14 F3A 78.8(3) . . . .
C9 C10 C14 F3B 48.9(4) . . . .
C10 C11 C12 C13 0.4(5) . . . .
C11 C10 C14 F1A 18.5(3) . . . .
C11 C10 C14 F1B -6.5(4) . . . .
C11 C10 C14 F2A 135.5(3) . . . .
C11 C10 C14 F2B 113.5(4) . . . .
C11 C10 C14 F3A -102.3(3) . . . .
C11 C10 C14 F3B -132.3(4) . . . .
C11 C12 C13 C8 -1.6(5) . . . .
C13 C8 C9 C10 1.3(3) . . . .
C13 C8 N3 C5 179.5(2) . . . .
C13 C8 N3 C6 42.9(3) . . . .
C14 C10 C11 C12 -177.2(3) . . . .
N1 C3 N2 C4 -177.7(2) . . . .
N1 C3 N2 C7 16.7(3) . . . .
N2 C3 N1 C2 178.6(2) . . . .
N2 C4 C5 N3 55.8(3) . . . .
N3 C6 C7 N2 -58.1(3) . . . .
N3 C8 C9 C10 -174.8(2) . . . .
N3 C8 C13 C12 176.9(3) . . . .
S1 C3 N1 C2 0.6(3) . . . .
S1 C3 N2 C4 0.3(3) . . . .
S1 C3 N2 C7 -165.35(18) . . . .
