#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:19:36 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273390 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061173.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_7061173
loop_
_publ_author_name
'Shyamsivappan, Selvaraj'
'Vivek, Raju'
'Suresh, Thangaraj'
'Naveen, Palanivel'
'Kaviyarasu, Adhigaman'
'Amsaveni, Sundarasamy'
'Athimoolam, Shunmuganarayanan'
'Mohan, Palathurai Subramaniam'
_publ_section_title
;
 New
 N-(3′-acetyl-8-nitro-2,3-dihydro-1H,3′H-spiro[quinoline-4,2′-[1,3,4]thiadiazol]-5′-yl)
 acetamides induced cell death in MCF-7 cells via G2/M phase cell cycle
 arrest
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2817
_journal_page_last               2828
_journal_paper_doi               10.1039/D1NJ02550C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C20 H19 N5 O4 S'
_chemical_formula_sum            'C20 H19 N5 O4 S'
_chemical_formula_weight         425.46
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                65.16(5)
_cell_angle_beta                 87.05(7)
_cell_angle_gamma                84.17(7)
_cell_formula_units_Z            2
_cell_length_a                   8.796(2)
_cell_length_b                   11.281(3)
_cell_length_c                   11.333(3)
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.14
_cell_volume                     1015.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL-2014
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19566
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0643
_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)+(0.0898P)²+0.2080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2519
_reflns_number_total             3591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02550c2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7061170--7061176.cif.'
_cod_original_cell_volume        1015.1(6)
_cod_database_code               7061173
_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.
;
_shelxl_version_number           2014-3
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 0.90300(10) 0.57788(8) 0.77330(8) 0.0340(3) Uani 1 1 d . . . . .
O2 O 0.7085(4) 0.2496(3) 1.2701(2) 0.0665(8) Uani 1 1 d . . . . .
O4 O 0.9113(3) 0.8261(2) 0.7091(2) 0.0525(7) Uani 1 1 d . . . . .
O3 O 0.7983(3) 0.2400(2) 0.6789(2) 0.0482(7) Uani 1 1 d . . . . .
N5 N 0.8127(3) 0.7900(2) 0.5464(2) 0.0331(7) Uani 1 1 d . . . . .
N3 N 0.8274(3) 0.4488(2) 0.6440(2) 0.0324(6) Uani 1 1 d . . . . .
N4 N 0.8017(3) 0.5812(2) 0.5579(2) 0.0331(6) Uani 1 1 d . . . . .
N2 N 0.8638(4) 0.3019(3) 1.0525(3) 0.0423(8) Uani 1 1 d . . . . .
O1 O 0.4687(4) 0.2269(4) 1.2770(3) 0.0925(12) Uani 1 1 d . . . . .
N1 N 0.5877(4) 0.2580(3) 1.2159(3) 0.0511(8) Uani 1 1 d . . . . .
C3 C 0.5856(4) 0.3082(3) 1.0748(3) 0.0357(8) Uani 1 1 d . . . . .
C4 C 0.7226(4) 0.3293(3) 1.0017(3) 0.0292(7) Uani 1 1 d . . . . .
C5 C 0.7057(3) 0.3851(3) 0.8636(3) 0.0283(7) Uani 1 1 d . . . . .
C6 C 0.8501(4) 0.4192(3) 0.7821(3) 0.0294(7) Uani 1 1 d . . . . .
C7 C 0.8340(3) 0.6536(3) 0.6140(3) 0.0302(7) Uani 1 1 d . . . . .
C8 C 0.7533(4) 0.8435(3) 0.4154(3) 0.0329(8) Uani 1 1 d . . . . .
C9 C 0.6028(4) 0.8354(4) 0.3954(4) 0.0505(10) Uani 1 1 d . . . . .
H12 H 0.5382 0.7951 0.4656 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5484(5) 0.8875(5) 0.2701(5) 0.0676(12) Uani 1 1 d . . . . .
H11 H 0.4472 0.8805 0.2555 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6438(5) 0.9501(4) 0.1662(4) 0.0631(12) Uani 1 1 d . . . . .
H2 H 0.6061 0.9866 0.0820 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5628(4) 0.4131(3) 0.8098(3) 0.0412(9) Uani 1 1 d . . . . .
H5 H 0.5546 0.4492 0.7198 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4298(4) 0.3893(4) 0.8854(4) 0.0510(10) Uani 1 1 d . . . . .
H3 H 0.3343 0.4090 0.8467 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4427(4) 0.3365(4) 1.0172(4) 0.0465(9) Uani 1 1 d . . . . .
H4 H 0.3552 0.3193 1.0692 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8419(4) 0.8712(3) 0.6073(3) 0.0390(8) Uani 1 1 d . . . . .
C16 C 0.7809(5) 1.0109(3) 0.5417(4) 0.0530(10) Uani 1 1 d . . . . .
H6 H 0.7948 1.0544 0.5967 0.080 Uiso 1 1 calc R U . . .
H8 H 0.6740 1.0157 0.5252 0.080 Uiso 1 1 calc R U . . .
H7 H 0.8345 1.0528 0.4609 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7926(5) 0.9587(4) 0.1863(4) 0.0540(10) Uani 1 1 d . . . . .
H10 H 0.8563 1.0012 0.1161 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8492(4) 0.9037(3) 0.3120(3) 0.0426(9) Uani 1 1 d . . . . .
H9 H 0.9514 0.9076 0.3262 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7935(4) 0.3565(3) 0.6024(3) 0.0342(8) Uani 1 1 d . . . . .
C20 C 0.7519(5) 0.4046(4) 0.4631(3) 0.0538(10) Uani 1 1 d . . . . .
H13 H 0.7545 0.3315 0.4402 0.081 Uiso 1 1 calc R U . . .
H15 H 0.8234 0.4643 0.4096 0.081 Uiso 1 1 calc R U . . .
H14 H 0.6509 0.4488 0.4497 0.081 Uiso 1 1 calc R U . . .
C21 C 0.9787(4) 0.3125(3) 0.8478(3) 0.0368(8) Uani 1 1 d . . . . .
H16 H 0.9506 0.2284 0.8557 0.044 Uiso 1 1 calc R U . . .
H17 H 1.0714 0.3323 0.7956 0.044 Uiso 1 1 calc R U . . .
C22 C 1.0062(4) 0.3060(3) 0.9816(3) 0.0416(9) Uani 1 1 d . . . . .
H18 H 1.0734 0.2284 1.0300 0.050 Uiso 1 1 calc R U . . .
H19 H 1.0562 0.3822 0.9726 0.050 Uiso 1 1 calc R U . . .
H2N H 0.868(4) 0.271(3) 1.128(4) 0.041(11) 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'
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
C7 S1 C6 88.65(15) . . ?
C7 N5 C15 120.2(3) . . ?
C7 N5 C8 117.9(3) . . ?
C15 N5 C8 121.8(3) . . ?
C19 N3 N4 117.8(3) . . ?
C19 N3 C6 123.1(2) . . ?
N4 N3 C6 117.1(2) . . ?
C7 N4 N3 109.5(3) . . ?
C4 N2 C22 126.0(3) . . ?
C4 N2 H2N 116(3) . . ?
C22 N2 H2N 117(3) . . ?
O1 N1 O2 121.9(3) . . ?
O1 N1 C3 118.9(4) . . ?
O2 N1 C3 119.2(3) . . ?
C14 C3 C4 122.4(3) . . ?
C14 C3 N1 116.7(3) . . ?
C4 C3 N1 120.8(3) . . ?
N2 C4 C3 124.8(3) . . ?
N2 C4 C5 119.4(3) . . ?
C3 C4 C5 115.7(3) . . ?
C12 C5 C4 120.4(3) . . ?
C12 C5 C6 122.6(3) . . ?
C4 C5 C6 116.9(3) . . ?
N3 C6 C5 113.2(3) . . ?
N3 C6 C21 114.4(3) . . ?
C5 C6 C21 109.1(3) . . ?
N3 C6 S1 102.35(19) . . ?
C5 C6 S1 108.3(2) . . ?
C21 C6 S1 109.2(2) . . ?
N4 C7 N5 119.2(3) . . ?
N4 C7 S1 118.8(2) . . ?
N5 C7 S1 122.0(2) . . ?
C9 C8 C18 120.6(3) . . ?
C9 C8 N5 120.2(3) . . ?
C18 C8 N5 119.1(3) . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H12 120.3 . . ?
C10 C9 H12 120.3 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H11 119.9 . . ?
C11 C10 H11 119.9 . . ?
C17 C11 C10 120.4(4) . . ?
C17 C11 H2 119.8 . . ?
C10 C11 H2 119.8 . . ?
C5 C12 C13 122.3(3) . . ?
C5 C12 H5 118.8 . . ?
C13 C12 H5 118.8 . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H3 120.7 . . ?
C12 C13 H3 120.7 . . ?
C13 C14 C3 120.6(3) . . ?
C13 C14 H4 119.7 . . ?
C3 C14 H4 119.7 . . ?
O4 C15 N5 120.3(3) . . ?
O4 C15 C16 123.4(3) . . ?
N5 C15 C16 116.3(3) . . ?
C15 C16 H6 109.5 . . ?
C15 C16 H8 109.5 . . ?
H6 C16 H8 109.5 . . ?
C15 C16 H7 109.5 . . ?
H6 C16 H7 109.5 . . ?
H8 C16 H7 109.5 . . ?
C11 C17 C18 119.8(4) . . ?
C11 C17 H10 120.1 . . ?
C18 C17 H10 120.1 . . ?
C8 C18 C17 119.6(4) . . ?
C8 C18 H9 120.2 . . ?
C17 C18 H9 120.2 . . ?
O3 C19 N3 120.1(3) . . ?
O3 C19 C20 122.9(3) . . ?
N3 C19 C20 117.0(3) . . ?
C19 C20 H13 109.5 . . ?
C19 C20 H15 109.5 . . ?
H13 C20 H15 109.5 . . ?
C19 C20 H14 109.5 . . ?
H13 C20 H14 109.5 . . ?
H15 C20 H14 109.5 . . ?
C22 C21 C6 109.1(3) . . ?
C22 C21 H16 109.9 . . ?
C6 C21 H16 109.9 . . ?
C22 C21 H17 109.9 . . ?
C6 C21 H17 109.9 . . ?
H16 C21 H17 108.3 . . ?
N2 C22 C21 110.9(3) . . ?
N2 C22 H18 109.5 . . ?
C21 C22 H18 109.5 . . ?
N2 C22 H19 109.5 . . ?
C21 C22 H19 109.5 . . ?
H18 C22 H19 108.0 . . ?
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 C7 1.752(3) . ?
S1 C6 1.856(3) . ?
O2 N1 1.230(4) . ?
O4 C15 1.216(4) . ?
O3 C19 1.231(4) . ?
N5 C7 1.398(4) . ?
N5 C15 1.406(4) . ?
N5 C8 1.452(4) . ?
N3 C19 1.374(4) . ?
N3 N4 1.401(4) . ?
N3 C6 1.476(4) . ?
N4 C7 1.286(4) . ?
N2 C4 1.347(4) . ?
N2 C22 1.447(5) . ?
N2 H2N 0.77(4) . ?
O1 N1 1.223(4) . ?
N1 C3 1.455(4) . ?
C3 C14 1.391(5) . ?
C3 C4 1.410(5) . ?
C4 C5 1.429(4) . ?
C5 C12 1.373(4) . ?
C5 C6 1.515(4) . ?
C6 C21 1.530(5) . ?
C8 C9 1.373(5) . ?
C8 C18 1.375(5) . ?
C9 C10 1.379(5) . ?
C9 H12 0.9300 . ?
C10 C11 1.382(6) . ?
C10 H11 0.9300 . ?
C11 C17 1.359(6) . ?
C11 H2 0.9300 . ?
C12 C13 1.394(5) . ?
C12 H5 0.9300 . ?
C13 C14 1.362(5) . ?
C13 H3 0.9300 . ?
C14 H4 0.9300 . ?
C15 C16 1.487(5) . ?
C16 H6 0.9600 . ?
C16 H8 0.9600 . ?
C16 H7 0.9600 . ?
C17 C18 1.389(5) . ?
C17 H10 0.9300 . ?
C18 H9 0.9300 . ?
C19 C20 1.490(5) . ?
C20 H13 0.9600 . ?
C20 H15 0.9600 . ?
C20 H14 0.9600 . ?
C21 C22 1.519(5) . ?
C21 H16 0.9700 . ?
C21 H17 0.9700 . ?
C22 H18 0.9700 . ?
C22 H19 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H6 O3 0.96 2.63 3.549(4) 161.1 1_565
C16 H7 O2 0.96 2.56 3.166(5) 121.3 1_564
C18 H9 O3 0.93 2.64 3.336(5) 132.5 2_766
C20 H13 O2 0.96 2.53 3.379(5) 147.9 1_554
C21 H16 O3 0.97 2.42 2.956(4) 114.5 .
N2 H2N O2 0.77(4) 2.03(4) 2.625(4) 133(3) .
N2 H2N O4 0.77(4) 2.58(4) 3.161(5) 134(3) 2_767
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
C19 N3 N4 C7 177.6(3) . . . . ?
C6 N3 N4 C7 13.1(4) . . . . ?
O1 N1 C3 C14 9.7(5) . . . . ?
O2 N1 C3 C14 -169.5(3) . . . . ?
O1 N1 C3 C4 -171.7(3) . . . . ?
O2 N1 C3 C4 9.1(5) . . . . ?
C22 N2 C4 C3 171.3(3) . . . . ?
C22 N2 C4 C5 -9.4(5) . . . . ?
C14 C3 C4 N2 -179.0(3) . . . . ?
N1 C3 C4 N2 2.5(5) . . . . ?
C14 C3 C4 C5 1.6(4) . . . . ?
N1 C3 C4 C5 -176.9(3) . . . . ?
N2 C4 C5 C12 179.6(3) . . . . ?
C3 C4 C5 C12 -0.9(4) . . . . ?
N2 C4 C5 C6 -4.3(4) . . . . ?
C3 C4 C5 C6 175.2(3) . . . . ?
C19 N3 C6 C5 -67.0(4) . . . . ?
N4 N3 C6 C5 96.7(3) . . . . ?
C19 N3 C6 C21 58.8(4) . . . . ?
N4 N3 C6 C21 -137.6(3) . . . . ?
C19 N3 C6 S1 176.7(2) . . . . ?
N4 N3 C6 S1 -19.6(3) . . . . ?
C12 C5 C6 N3 -16.5(4) . . . . ?
C4 C5 C6 N3 167.5(2) . . . . ?
C12 C5 C6 C21 -145.1(3) . . . . ?
C4 C5 C6 C21 38.9(3) . . . . ?
C12 C5 C6 S1 96.2(3) . . . . ?
C4 C5 C6 S1 -79.8(3) . . . . ?
C7 S1 C6 N3 15.6(2) . . . . ?
C7 S1 C6 C5 -104.2(2) . . . . ?
C7 S1 C6 C21 137.1(2) . . . . ?
N3 N4 C7 N5 -178.3(2) . . . . ?
N3 N4 C7 S1 1.5(4) . . . . ?
C15 N5 C7 N4 177.7(3) . . . . ?
C8 N5 C7 N4 0.5(4) . . . . ?
C15 N5 C7 S1 -2.1(4) . . . . ?
C8 N5 C7 S1 -179.3(2) . . . . ?
C6 S1 C7 N4 -11.1(3) . . . . ?
C6 S1 C7 N5 168.6(3) . . . . ?
C7 N5 C8 C9 72.5(4) . . . . ?
C15 N5 C8 C9 -104.6(4) . . . . ?
C7 N5 C8 C18 -108.3(3) . . . . ?
C15 N5 C8 C18 74.5(4) . . . . ?
C18 C8 C9 C10 0.5(5) . . . . ?
N5 C8 C9 C10 179.6(3) . . . . ?
C8 C9 C10 C11 -1.6(6) . . . . ?
C9 C10 C11 C17 1.3(7) . . . . ?
C4 C5 C12 C13 0.2(5) . . . . ?
C6 C5 C12 C13 -175.7(3) . . . . ?
C5 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C3 0.6(5) . . . . ?
C4 C3 C14 C13 -1.5(5) . . . . ?
N1 C3 C14 C13 177.1(3) . . . . ?
C7 N5 C15 O4 13.3(5) . . . . ?
C8 N5 C15 O4 -169.6(3) . . . . ?
C7 N5 C15 C16 -165.4(3) . . . . ?
C8 N5 C15 C16 11.7(5) . . . . ?
C10 C11 C17 C18 0.3(6) . . . . ?
C9 C8 C18 C17 1.0(5) . . . . ?
N5 C8 C18 C17 -178.1(3) . . . . ?
C11 C17 C18 C8 -1.4(5) . . . . ?
N4 N3 C19 O3 -172.1(3) . . . . ?
C6 N3 C19 O3 -8.5(5) . . . . ?
N4 N3 C19 C20 7.9(4) . . . . ?
C6 N3 C19 C20 171.5(3) . . . . ?
N3 C6 C21 C22 171.4(3) . . . . ?
C5 C6 C21 C22 -60.6(3) . . . . ?
S1 C6 C21 C22 57.5(3) . . . . ?
C4 N2 C22 C21 -14.1(5) . . . . ?
C6 C21 C22 N2 48.4(4) . . . . ?
