#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:43:36 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062818.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_7062818
loop_
_publ_author_name
'Malakar, Kakoli'
'Selvakumaran, Balasubramaniam'
'Murali, Mariappan'
'Arul Prakash, Pitchan'
'Sangeetha, Somasundaram'
'Sohtun, Winaki P.'
'Jaabir, Mohamed Sultan Mohamed'
'Velusamy, Marappan'
_publ_section_title
;
 Copper(ii) complexes of the CuN4S core: selective cytotoxicity to
 cancerous cells, ROS generation and induction of apoptosis
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20070
_journal_page_last               20087
_journal_paper_doi               10.1039/D2NJ06170H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C24 H18 Cu N5 S2, Cl O4'
_chemical_formula_sum            'C24 H18 Cl Cu N5 O4 S2'
_chemical_formula_weight         603.54
_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   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-01-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.801(2)
_cell_angle_beta                 101.321(2)
_cell_angle_gamma                109.2430(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5643(4)
_cell_length_b                   11.7487(6)
_cell_length_c                   12.3580(7)
_cell_measurement_reflns_used    39905
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.463
_cell_measurement_theta_min      1.898
_cell_volume                     1243.47(11)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39905
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.463
_diffrn_reflns_theta_min         1.898
_exptl_absorpt_coefficient_mu    1.196
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       cube
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0341
_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)+(0.0519P)²+0.3631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5234
_reflns_number_total             6251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj06170h2.cif
_cod_data_source_block           kmm15_nehu_0m_b
_cod_depositor_comments
'Adding full bibliography for 7062815--7062821.cif.'
_cod_database_code               7062818
_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
;
;
_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
Cu1 Cu 0.09497(3) 0.29272(2) 0.25419(2) 0.04270(8) Uani 1 1 d . . . . .
S1 S -0.14156(6) 0.30290(6) 0.19634(5) 0.05831(15) Uani 1 1 d . . . . .
Cl1 Cl 0.06520(6) -0.19994(5) 0.30600(6) 0.06226(15) Uani 1 1 d . . . . .
S2 S -0.42915(6) 0.13945(6) 0.22375(6) 0.06221(16) Uani 1 1 d . . . . .
N3 N 0.17626(19) 0.40401(16) 0.15676(15) 0.0473(4) Uani 1 1 d . . . . .
N2 N -0.00453(17) 0.18933(15) 0.34536(14) 0.0434(3) Uani 1 1 d . . . . .
N1 N 0.29523(17) 0.30253(14) 0.38715(13) 0.0399(3) Uani 1 1 d . . . . .
N4 N 0.15791(17) 0.16857(15) 0.14010(13) 0.0429(3) Uani 1 1 d . . . . .
N5 N -0.16257(18) 0.13875(16) 0.32760(15) 0.0485(4) Uani 1 1 d . . . . .
C10 C 0.0771(2) 0.16451(19) 0.42532(18) 0.0469(4) Uani 1 1 d . . . . .
C18 C 0.2172(2) 0.2264(2) 0.06501(16) 0.0456(4) Uani 1 1 d . . . . .
C9 C 0.2440(2) 0.22057(18) 0.44581(17) 0.0448(4) Uani 1 1 d . . . . .
C6 C 0.4510(2) 0.35736(17) 0.40424(15) 0.0399(4) Uani 1 1 d . . . . .
C1 C 0.5106(2) 0.44642(19) 0.34579(17) 0.0455(4) Uani 1 1 d . . . . .
C11 C -0.2299(2) 0.18964(18) 0.25930(17) 0.0456(4) Uani 1 1 d . . . . .
C17 C 0.2247(2) 0.3518(2) 0.07272(17) 0.0477(4) Uani 1 1 d . . . . .
C24 C 0.1468(2) 0.0518(2) 0.1338(2) 0.0526(5) Uani 1 1 d . . . . .
C5 C 0.5550(2) 0.32641(19) 0.48214(17) 0.0470(4) Uani 1 1 d . . . . .
C7 C 0.4943(3) 0.2389(2) 0.5417(2) 0.0573(5) Uani 1 1 d . . . . .
C13 C 0.1733(3) 0.5171(2) 0.1613(3) 0.0640(6) Uani 1 1 d . . . . .
C8 C 0.3398(3) 0.1863(2) 0.5248(2) 0.0561(5) Uani 1 1 d . . . . .
O4 O -0.0113(3) -0.1180(2) 0.3250(2) 0.1101(8) Uani 1 1 d . . . . .
C4 C 0.7152(2) 0.3854(2) 0.4964(2) 0.0566(5) Uani 1 1 d . . . . .
C16 C 0.2787(3) 0.4143(3) -0.0067(2) 0.0663(7) Uani 1 1 d . . . . .
C3 C 0.7680(3) 0.4705(2) 0.4386(2) 0.0581(5) Uani 1 1 d . . . . .
C19 C 0.2679(3) 0.1681(3) -0.01997(19) 0.0617(6) Uani 1 1 d . . . . .
C2 C 0.6658(2) 0.5014(2) 0.36248(19) 0.0533(5) Uani 1 1 d . . . . .
C23 C 0.1946(3) -0.0125(3) 0.0526(2) 0.0661(6) Uani 1 1 d . . . . .
O1 O 0.0683(4) -0.2200(3) 0.1917(3) 0.1252(10) Uani 1 1 d . . . . .
O3 O -0.0094(3) -0.3129(2) 0.3309(3) 0.1124(9) Uani 1 1 d . . . . .
C22 C 0.2546(3) 0.0451(3) -0.0223(3) 0.0730(8) Uani 1 1 d . . . . .
C12 C -0.4797(4) 0.0253(3) 0.3032(4) 0.0790(8) Uani 1 1 d . . . . .
C21 C 0.3309(3) 0.3518(4) -0.0910(2) 0.0866(10) Uani 1 1 d . . . . .
C15 C 0.2754(3) 0.5337(3) 0.0018(3) 0.0819(9) Uani 1 1 d . . . . .
C14 C 0.2227(3) 0.5836(3) 0.0830(3) 0.0831(9) Uani 1 1 d . . . . .
C20 C 0.3264(4) 0.2364(4) -0.0965(2) 0.0844(9) Uani 1 1 d . . . . .
O2 O 0.2148(3) -0.1452(3) 0.3782(3) 0.1539(14) Uani 1 1 d . . . . .
H8 H 0.295(3) 0.134(2) 0.562(2) 0.054(6) Uiso 1 1 d . . . . .
H10 H 0.034(3) 0.116(2) 0.473(2) 0.056(6) Uiso 1 1 d . . . . .
H7 H 0.563(3) 0.216(3) 0.589(2) 0.074(8) Uiso 1 1 d . . . . .
H13 H 0.142(3) 0.551(2) 0.221(2) 0.065(7) Uiso 1 1 d . . . . .
H14 H 0.219(4) 0.657(3) 0.095(3) 0.095(10) Uiso 1 1 d . . . . .
H4 H 0.777(3) 0.363(2) 0.546(2) 0.065(7) Uiso 1 1 d . . . . .
H21 H 0.365(4) 0.397(3) -0.137(3) 0.090(10) Uiso 1 1 d . . . . .
H12A H -0.420(4) 0.059(3) 0.379(3) 0.095(11) Uiso 1 1 d . . . . .
H15 H 0.310(4) 0.578(3) -0.046(3) 0.104(11) Uiso 1 1 d . . . . .
H2 H 0.700(3) 0.559(2) 0.330(2) 0.064(7) Uiso 1 1 d . . . . .
H1 H 0.445(3) 0.469(2) 0.2978(19) 0.048(6) Uiso 1 1 d . . . . .
H12B H -0.445(4) -0.040(4) 0.279(3) 0.111(12) Uiso 1 1 d . . . . .
H20 H 0.364(4) 0.200(3) -0.148(3) 0.112(12) Uiso 1 1 d . . . . .
H12C H -0.577(6) -0.006(4) 0.296(4) 0.144(16) Uiso 1 1 d . . . . .
H23 H 0.181(4) -0.090(3) 0.049(3) 0.088(10) Uiso 1 1 d . . . . .
H24 H 0.103(3) 0.015(3) 0.185(2) 0.069(8) Uiso 1 1 d . . . . .
H3 H 0.872(3) 0.516(2) 0.452(2) 0.073(8) Uiso 1 1 d . . . . .
H22 H 0.281(4) 0.006(3) -0.072(3) 0.106(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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N3 Cu1 S1 90.49(5) . . ?
N3 Cu1 N1 107.47(6) . . ?
N3 Cu1 N4 80.09(7) . . ?
N2 Cu1 S1 83.14(5) . . ?
N2 Cu1 N3 173.52(6) . . ?
N2 Cu1 N1 78.07(6) . . ?
N2 Cu1 N4 103.95(6) . . ?
N1 Cu1 S1 152.59(4) . . ?
N4 Cu1 S1 118.11(4) . . ?
N4 Cu1 N1 85.98(6) . . ?
C11 S1 Cu1 94.19(7) . . ?
O1 Cl1 O4 108.07(16) . . ?
O1 Cl1 O3 110.65(18) . . ?
O3 Cl1 O4 110.73(16) . . ?
O2 Cl1 O4 108.6(2) . . ?
O2 Cl1 O1 110.4(2) . . ?
O2 Cl1 O3 108.29(17) . . ?
C11 S2 C12 102.41(13) . . ?
C17 N3 Cu1 114.91(13) . . ?
C13 N3 Cu1 126.06(17) . . ?
C13 N3 C17 118.73(19) . . ?
N5 N2 Cu1 123.44(12) . . ?
C10 N2 Cu1 119.54(13) . . ?
C10 N2 N5 117.02(16) . . ?
C9 N1 Cu1 107.96(12) . . ?
C9 N1 C6 118.14(15) . . ?
C6 N1 Cu1 132.78(12) . . ?
C18 N4 Cu1 109.99(13) . . ?
C24 N4 Cu1 131.33(15) . . ?
C24 N4 C18 118.68(18) . . ?
C11 N5 N2 110.58(15) . . ?
N2 C10 C9 116.93(17) . . ?
N2 C10 H10 122.5(14) . . ?
C9 C10 H10 120.5(14) . . ?
N4 C18 C17 117.25(17) . . ?
N4 C18 C19 122.7(2) . . ?
C19 C18 C17 120.1(2) . . ?
N1 C9 C10 116.40(16) . . ?
N1 C9 C8 124.08(18) . . ?
C8 C9 C10 119.52(17) . . ?
N1 C6 C1 120.16(16) . . ?
N1 C6 C5 120.92(16) . . ?
C1 C6 C5 118.91(17) . . ?
C6 C1 H1 119.6(14) . . ?
C2 C1 C6 120.41(18) . . ?
C2 C1 H1 120.0(14) . . ?
S1 C11 S2 114.74(11) . . ?
N5 C11 S1 126.58(15) . . ?
N5 C11 S2 118.67(15) . . ?
N3 C17 C18 117.72(17) . . ?
N3 C17 C16 122.6(2) . . ?
C16 C17 C18 119.7(2) . . ?
N4 C24 C23 122.3(2) . . ?
N4 C24 H24 115.8(17) . . ?
C23 C24 H24 121.9(17) . . ?
C7 C5 C6 118.50(18) . . ?
C7 C5 C4 122.78(19) . . ?
C4 C5 C6 118.72(19) . . ?
C5 C7 H7 117.5(17) . . ?
C8 C7 C5 119.94(19) . . ?
C8 C7 H7 122.5(17) . . ?
N3 C13 C14 121.5(3) . . ?
N3 C13 H13 116.5(16) . . ?
C14 C13 H13 121.9(16) . . ?
C9 C8 H8 117.3(15) . . ?
C7 C8 C9 118.42(19) . . ?
C7 C8 H8 124.3(15) . . ?
C5 C4 H4 116.2(16) . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 123.2(16) . . ?
C17 C16 C21 118.3(3) . . ?
C15 C16 C17 116.9(3) . . ?
C15 C16 C21 124.8(3) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 121.6(17) . . ?
C2 C3 H3 117.5(17) . . ?
C18 C19 C20 118.4(3) . . ?
C22 C19 C18 116.3(2) . . ?
C22 C19 C20 125.3(3) . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 H2 118.8(17) . . ?
C3 C2 H2 120.3(18) . . ?
C24 C23 H23 119(2) . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 122(2) . . ?
C19 C22 H22 120(2) . . ?
C23 C22 C19 120.9(2) . . ?
C23 C22 H22 119(2) . . ?
S2 C12 H12A 109(2) . . ?
S2 C12 H12B 109(2) . . ?
S2 C12 H12C 113(3) . . ?
H12A C12 H12B 101(3) . . ?
H12A C12 H12C 114(4) . . ?
H12B C12 H12C 109(4) . . ?
C16 C21 H21 113(2) . . ?
C20 C21 C16 121.7(3) . . ?
C20 C21 H21 125(2) . . ?
C16 C15 H15 120(2) . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119(2) . . ?
C13 C14 H14 114(2) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 126(2) . . ?
C19 C20 H20 117(2) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 121(2) . . ?
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
Cu1 S1 2.2838(6) . ?
Cu1 N3 1.9993(16) . ?
Cu1 N2 1.9431(15) . ?
Cu1 N1 2.2217(15) . ?
Cu1 N4 2.1656(16) . ?
S1 C11 1.720(2) . ?
Cl1 O4 1.405(2) . ?
Cl1 O1 1.400(3) . ?
Cl1 O3 1.402(2) . ?
Cl1 O2 1.398(3) . ?
S2 C11 1.7360(19) . ?
S2 C12 1.789(3) . ?
N3 C17 1.353(3) . ?
N3 C13 1.330(3) . ?
N2 N5 1.385(2) . ?
N2 C10 1.271(2) . ?
N1 C9 1.326(2) . ?
N1 C6 1.370(2) . ?
N4 C18 1.346(2) . ?
N4 C24 1.328(3) . ?
N5 C11 1.303(3) . ?
C10 C9 1.462(3) . ?
C10 H10 0.95(2) . ?
C18 C17 1.437(3) . ?
C18 C19 1.407(3) . ?
C9 C8 1.407(3) . ?
C6 C1 1.403(3) . ?
C6 C5 1.425(3) . ?
C1 C2 1.365(3) . ?
C1 H1 0.92(2) . ?
C17 C16 1.401(3) . ?
C24 C23 1.392(3) . ?
C24 H24 0.92(3) . ?
C5 C7 1.403(3) . ?
C5 C4 1.419(3) . ?
C7 C8 1.358(3) . ?
C7 H7 0.93(3) . ?
C13 C14 1.400(4) . ?
C13 H13 0.92(3) . ?
C8 H8 0.88(2) . ?
C4 C3 1.348(3) . ?
C4 H4 0.90(3) . ?
C16 C21 1.435(4) . ?
C16 C15 1.399(4) . ?
C3 C2 1.400(3) . ?
C3 H3 0.93(3) . ?
C19 C22 1.402(4) . ?
C19 C20 1.422(4) . ?
C2 H2 0.86(3) . ?
C23 C22 1.345(4) . ?
C23 H23 0.87(3) . ?
C22 H22 0.83(4) . ?
C12 H12A 0.93(4) . ?
C12 H12B 0.95(4) . ?
C12 H12C 0.86(5) . ?
C21 C20 1.332(5) . ?
C21 H21 0.88(3) . ?
C15 C14 1.342(5) . ?
C15 H15 0.89(4) . ?
C14 H14 0.87(3) . ?
C20 H20 0.90(4) . ?
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
Cu1 S1 C11 S2 -170.61(10) . . . . ?
Cu1 S1 C11 N5 8.28(19) . . . . ?
Cu1 N3 C17 C18 -1.9(2) . . . . ?
Cu1 N3 C17 C16 177.09(15) . . . . ?
Cu1 N3 C13 C14 -175.0(2) . . . . ?
Cu1 N2 N5 C11 -12.7(2) . . . . ?
Cu1 N2 C10 C9 2.1(3) . . . . ?
Cu1 N1 C9 C10 -10.7(2) . . . . ?
Cu1 N1 C9 C8 169.55(19) . . . . ?
Cu1 N1 C6 C1 15.0(3) . . . . ?
Cu1 N1 C6 C5 -165.78(14) . . . . ?
Cu1 N4 C18 C17 -1.06(19) . . . . ?
Cu1 N4 C18 C19 -179.80(15) . . . . ?
Cu1 N4 C24 C23 179.91(16) . . . . ?
N3 C17 C16 C21 178.6(2) . . . . ?
N3 C17 C16 C15 -2.3(3) . . . . ?
N3 C13 C14 C15 -0.5(4) . . . . ?
N2 N5 C11 S1 0.6(3) . . . . ?
N2 N5 C11 S2 179.43(13) . . . . ?
N2 C10 C9 N1 6.9(3) . . . . ?
N2 C10 C9 C8 -173.4(2) . . . . ?
N1 C9 C8 C7 -0.8(4) . . . . ?
N1 C6 C1 C2 -179.99(19) . . . . ?
N1 C6 C5 C7 -0.4(3) . . . . ?
N1 C6 C5 C4 179.73(18) . . . . ?
N4 C18 C17 N3 2.0(2) . . . . ?
N4 C18 C17 C16 -177.01(17) . . . . ?
N4 C18 C19 C22 -0.5(3) . . . . ?
N4 C18 C19 C20 178.9(2) . . . . ?
N4 C24 C23 C22 0.2(3) . . . . ?
N5 N2 C10 C9 -178.49(17) . . . . ?
C10 N2 N5 C11 167.94(18) . . . . ?
C10 C9 C8 C7 179.5(2) . . . . ?
C18 N4 C24 C23 0.1(3) . . . . ?
C18 C17 C16 C21 -2.5(3) . . . . ?
C18 C17 C16 C15 176.7(2) . . . . ?
C18 C19 C22 C23 0.7(4) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C9 N1 C6 C1 -178.74(17) . . . . ?
C9 N1 C6 C5 0.5(3) . . . . ?
C6 N1 C9 C10 179.81(17) . . . . ?
C6 N1 C9 C8 0.1(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C5 C7 C8 -0.3(3) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C1 C6 C5 C7 178.87(19) . . . . ?
C1 C6 C5 C4 -1.0(3) . . . . ?
C17 N3 C13 C14 -1.6(4) . . . . ?
C17 C18 C19 C22 -179.17(19) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C17 C16 C21 C20 1.3(4) . . . . ?
C17 C16 C15 C14 0.1(4) . . . . ?
C24 N4 C18 C17 178.79(17) . . . . ?
C24 N4 C18 C19 0.0(3) . . . . ?
C24 C23 C22 C19 -0.6(4) . . . . ?
C5 C6 C1 C2 0.7(3) . . . . ?
C5 C7 C8 C9 0.9(4) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C7 C5 C4 C3 -178.9(2) . . . . ?
C13 N3 C17 C18 -175.95(19) . . . . ?
C13 N3 C17 C16 3.0(3) . . . . ?
C4 C5 C7 C8 179.5(2) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C16 C21 C20 C19 0.7(5) . . . . ?
C16 C15 C14 C13 1.2(5) . . . . ?
C19 C18 C17 N3 -179.24(17) . . . . ?
C19 C18 C17 C16 1.8(3) . . . . ?
C22 C19 C20 C21 177.8(3) . . . . ?
C12 S2 C11 S1 -179.81(16) . . . . ?
C12 S2 C11 N5 1.2(2) . . . . ?
C21 C16 C15 C14 179.2(3) . . . . ?
C15 C16 C21 C20 -177.8(3) . . . . ?
C20 C19 C22 C23 -178.6(3) . . . . ?
