#------------------------------------------------------------------------------
#$Date: 2023-05-06 01:56:39 +0300 (Sat, 06 May 2023) $
#$Revision: 283539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712962.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_7712962
loop_
_publ_author_name
'Penki, Venkata Sai Sashankh'
'Chang, Yu-Lun'
'Chen, Hsing-Yin'
'Chu, Yu-Ting'
'Kuo, Yu-Ting'
'Dorairaj, Dorothy Priyanka Priyanka'
'Sudewi, Sri'
'Ding, Shangwu'
'Hsu, Sodio C. N.'
_publ_section_title
;
 Denticity Governs on the Formation of β-Thioketiminato Tri-Copper(I) and
 Mono-Copper(I) Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00474K
_journal_year                    2023
_chemical_formula_moiety         'C11 H14 N2 S'
_chemical_formula_sum            'C11 H14 N2 S'
_chemical_formula_weight         206.30
_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   geom
_audit_creation_date             2023-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                93.715(2)
_cell_angle_beta                 99.741(2)
_cell_angle_gamma                107.792(3)
_cell_formula_units_Z            4
_cell_length_a                   6.8410(2)
_cell_length_b                   9.3645(3)
_cell_length_c                   18.5881(4)
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9670
_cell_measurement_theta_min      2.2340
_cell_volume                     1108.86(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  97.00   0.50    2.37    --   10.60  57.00  60.00  210
  2  ω    -51.00  41.00   0.50    2.37    --   10.60 -57.00 120.00  184
  3  ω    -17.00  72.00   0.50    2.37    --   10.60  82.00 -90.00  178
  4  ω    -17.00 100.00   0.50    2.37    --   10.60  82.00  60.00  234
  5  ω     58.00 100.00   0.50    2.37    --   10.60  82.00 150.00   84
  6  ω    -11.00  29.00   0.50    2.37    --   10.60  82.00 150.00   80
  7  ω     -9.00  16.00   0.50    2.37    --  -10.90 -82.00-150.00   50
  8  ω   -100.00 -29.00   0.50    2.37    --  -10.90 -57.00-150.00  142
  9  ω    -73.00 -48.00   0.50    2.37    --  -10.90 -77.00 120.00   50
 10  ω     25.00  54.00   0.50    2.37    --  -10.90  57.00 -60.00   58
 11  ω    -37.00  41.00   0.50    2.37    --  -10.90  82.00 -60.00  156
 12  ω    -28.00  14.00   0.50    2.37    --  -10.90 -77.00 120.00   84
 13  ω     37.00  62.00   0.50    2.37    --  -10.90  82.00   0.00   50
 14  ω     -4.00  21.00   0.50    2.37    --  -10.90  82.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.001
_diffrn_reflns_theta_min         2.241
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0050(11)
_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   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0355
_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)+(0.0310P)²+0.3565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3817
_reflns_number_total             4610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00474k2.cif
_cod_data_source_block           HL3
_cod_database_code               7712962
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), N3(H3A), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C)
;
_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
;
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
S1 S 0.09697(6) 0.30099(4) 0.35979(2) 0.02546(11) Uani 1 1 d . . . . .
N1 N 0.25448(18) 0.50740(14) 0.50369(6) 0.0200(3) Uani 1 1 d . . . . .
H1 H 0.205734 0.416296 0.478917 0.024 Uiso 1 1 calc R U . . .
N2 N 0.1924(2) 0.24598(15) 0.56265(7) 0.0296(3) Uani 1 1 d . . . . .
C1 C 0.3622(3) 0.77861(17) 0.50900(9) 0.0296(4) Uani 1 1 d . . . . .
H1A H 0.501820 0.793694 0.538301 0.044 Uiso 1 1 calc R U . . .
H1B H 0.267548 0.788309 0.541758 0.044 Uiso 1 1 calc R U . . .
H1C H 0.371008 0.854891 0.474928 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2802(2) 0.62451(16) 0.46635(8) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.2347(2) 0.61072(17) 0.38888(8) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.260031 0.703217 0.368178 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1585(2) 0.48130(17) 0.33893(8) 0.0230(3) Uani 1 1 d . . . . .
C5 C 0.1258(3) 0.5012(2) 0.25825(8) 0.0346(4) Uani 1 1 d . . . . .
H5A H 0.169338 0.609241 0.252942 0.052 Uiso 1 1 calc R U . . .
H5B H -0.022741 0.454592 0.235625 0.052 Uiso 1 1 calc R U . . .
H5C H 0.209548 0.452759 0.233837 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3023(2) 0.52049(16) 0.58370(8) 0.0217(3) Uani 1 1 d . . . . .
H6A H 0.215899 0.574645 0.603836 0.026 Uiso 1 1 calc R U . . .
H6B H 0.451349 0.581165 0.601688 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2617(2) 0.36906(17) 0.61150(8) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.3010(3) 0.36370(18) 0.68687(8) 0.0285(4) Uani 1 1 d . . . . .
H8 H 0.349634 0.454272 0.720141 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2687(3) 0.22604(19) 0.71280(9) 0.0332(4) Uani 1 1 d . . . . .
H9 H 0.295592 0.219943 0.764153 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1968(3) 0.09693(19) 0.66300(9) 0.0349(4) Uani 1 1 d . . . . .
H10 H 0.172933 -0.000038 0.679140 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1605(3) 0.11219(19) 0.58952(9) 0.0382(4) Uani 1 1 d . . . . .
H11 H 0.109631 0.022834 0.555380 0.046 Uiso 1 1 calc R U . . .
S2 S 0.77829(6) 0.16381(5) 0.86125(2) 0.03005(12) Uani 1 1 d . . . . .
N3 N 0.40448(19) 0.09653(14) 0.93257(7) 0.0230(3) Uani 1 1 d . . . . .
H3A H 0.534337 0.149213 0.931229 0.028 Uiso 1 1 calc R U . . .
N4 N 0.6605(2) 0.32173(15) 1.03752(7) 0.0268(3) Uani 1 1 d . . . . .
C12 C 0.0871(2) -0.10895(18) 0.88477(10) 0.0308(4) Uani 1 1 d . . . . .
H12A H 0.032356 -0.191642 0.844191 0.046 Uiso 1 1 calc R U . . .
H12B H -0.001516 -0.043922 0.880947 0.046 Uiso 1 1 calc R U . . .
H12C H 0.087191 -0.150782 0.931750 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3060(2) -0.01811(17) 0.88084(8) 0.0233(3) Uani 1 1 d . . . . .
C14 C 0.3958(2) -0.05682(18) 0.82292(8) 0.0263(4) Uani 1 1 d . . . . .
H14 H 0.310536 -0.142861 0.789387 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5913(3) 0.01367(18) 0.80833(8) 0.0279(4) Uani 1 1 d . . . . .
C16 C 0.6417(3) -0.0480(2) 0.73901(10) 0.0446(5) Uani 1 1 d . . . . .
H16A H 0.517804 -0.128453 0.711516 0.067 Uiso 1 1 calc R U . . .
H16B H 0.757080 -0.088891 0.752100 0.067 Uiso 1 1 calc R U . . .
H16C H 0.682883 0.033348 0.708495 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3130(2) 0.14197(17) 0.99180(8) 0.0252(3) Uani 1 1 d . . . . .
H17A H 0.287344 0.062034 1.024686 0.030 Uiso 1 1 calc R U . . .
H17B H 0.176657 0.153712 0.970793 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4553(2) 0.28860(17) 1.03572(8) 0.0219(3) Uani 1 1 d . . . . .
C19 C 0.3729(2) 0.38231(17) 1.07265(8) 0.0262(4) Uani 1 1 d . . . . .
H19 H 0.225968 0.355546 1.069845 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5060(3) 0.51493(18) 1.11356(8) 0.0280(4) Uani 1 1 d . . . . .
H20 H 0.452374 0.580769 1.139283 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7181(3) 0.55007(18) 1.11639(8) 0.0274(4) Uani 1 1 d . . . . .
H21 H 0.814228 0.640026 1.144433 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7870(3) 0.45126(19) 1.07748(8) 0.0297(4) Uani 1 1 d . . . . .
H22 H 0.933240 0.476492 1.079068 0.036 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'
N N 0.0061 0.0033 '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
C2 N1 H1 118.2 . . ?
C2 N1 C6 123.60(12) . . ?
C6 N1 H1 118.2 . . ?
C7 N2 C11 116.76(14) . . ?
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 . . ?
N1 C2 C1 117.73(13) . . ?
N1 C2 C3 123.19(13) . . ?
C3 C2 C1 119.08(13) . . ?
C2 C3 H3 115.5 . . ?
C4 C3 C2 128.94(14) . . ?
C4 C3 H3 115.5 . . ?
C3 C4 S1 125.98(12) . . ?
C3 C4 C5 117.27(14) . . ?
C5 C4 S1 116.75(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
N1 C6 C7 112.28(12) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
N2 C7 C6 118.36(13) . . ?
N2 C7 C8 122.82(14) . . ?
C8 C7 C6 118.81(13) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.27(15) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.82(15) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.19(16) . . ?
C11 C10 H10 120.9 . . ?
N2 C11 C10 124.14(16) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C13 N3 H3A 117.8 . . ?
C13 N3 C17 124.45(13) . . ?
C17 N3 H3A 117.8 . . ?
C18 N4 C22 117.05(14) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
N3 C13 C12 117.23(14) . . ?
N3 C13 C14 123.32(14) . . ?
C14 C13 C12 119.45(14) . . ?
C13 C14 H14 115.7 . . ?
C15 C14 C13 128.57(15) . . ?
C15 C14 H14 115.7 . . ?
C14 C15 S2 125.47(12) . . ?
C14 C15 C16 117.01(15) . . ?
C16 C15 S2 117.52(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
N3 C17 C18 111.26(12) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N4 C18 C17 117.18(13) . . ?
N4 C18 C19 122.56(14) . . ?
C19 C18 C17 120.26(14) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.41(15) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.71(15) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.20(15) . . ?
C22 C21 H21 120.9 . . ?
N4 C22 C21 124.07(15) . . ?
N4 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
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
S1 C4 1.6983(16) . ?
N1 H1 0.8800 . ?
N1 C2 1.3181(18) . ?
N1 C6 1.4564(17) . ?
N2 C7 1.3276(19) . ?
N2 C11 1.348(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.494(2) . ?
C2 C3 1.410(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C4 C5 1.511(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.503(2) . ?
C7 C8 1.388(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(2) . ?
C11 H11 0.9500 . ?
S2 C15 1.6960(17) . ?
N3 H3A 0.8800 . ?
N3 C13 1.3176(19) . ?
N3 C17 1.4558(19) . ?
N4 C18 1.3362(19) . ?
N4 C22 1.340(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.496(2) . ?
C13 C14 1.406(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(2) . ?
C15 C16 1.513(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.506(2) . ?
C18 C19 1.383(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(2) . ?
C22 H22 0.9500 . ?
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
N1 C2 C3 C4 0.2(3) . . . . ?
N1 C6 C7 N2 0.72(19) . . . . ?
N1 C6 C7 C8 179.77(13) . . . . ?
N2 C7 C8 C9 0.4(2) . . . . ?
C1 C2 C3 C4 -179.98(15) . . . . ?
C2 N1 C6 C7 -178.99(13) . . . . ?
C2 C3 C4 S1 0.6(2) . . . . ?
C2 C3 C4 C5 -179.62(15) . . . . ?
C6 N1 C2 C1 -0.3(2) . . . . ?
C6 N1 C2 C3 179.58(13) . . . . ?
C6 C7 C8 C9 -178.59(15) . . . . ?
C7 N2 C11 C10 -0.6(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 N2 0.6(3) . . . . ?
C11 N2 C7 C6 179.10(15) . . . . ?
C11 N2 C7 C8 0.1(2) . . . . ?
N3 C13 C14 C15 -1.1(3) . . . . ?
N3 C17 C18 N4 -27.07(18) . . . . ?
N3 C17 C18 C19 153.48(14) . . . . ?
N4 C18 C19 C20 -0.5(2) . . . . ?
C12 C13 C14 C15 178.31(15) . . . . ?
C13 N3 C17 C18 -172.53(13) . . . . ?
C13 C14 C15 S2 3.0(3) . . . . ?
C13 C14 C15 C16 -176.54(16) . . . . ?
C17 N3 C13 C12 -1.4(2) . . . . ?
C17 N3 C13 C14 177.98(14) . . . . ?
C17 C18 C19 C20 178.94(14) . . . . ?
C18 N4 C22 C21 0.3(2) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C19 C20 C21 C22 0.6(2) . . . . ?
C20 C21 C22 N4 -0.8(2) . . . . ?
C22 N4 C18 C17 -179.09(13) . . . . ?
C22 N4 C18 C19 0.3(2) . . . . ?
