# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_YS564-2
_database_code_depnum_ccdc_archive 'CCDC 2260285'
loop_
_audit_author_name
_audit_author_address
'Kazunobu Igawa'
;Kumamoto University
Japan
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.04.26 svn.r751481ca for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'Cl, C21 H26 N5 O2 S'
_chemical_formula_sum            'C21 H26 Cl N5 O2 S'
_chemical_formula_weight         447.992
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14909 0.15975 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00613 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12450 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.982(8)
_cell_length_b                   5.795(4)
_cell_length_c                   30.82(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.514(15)
_cell_volume                     2140(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6774
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.15
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             945.609
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.1966
_diffrn_reflns_av_unetI/netI     0.2094
_diffrn_reflns_Laue_measured_fraction_full 0.9736
_diffrn_reflns_Laue_measured_fraction_max 0.9736
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17635
_diffrn_reflns_point_group_measured_fraction_full 0.9736
_diffrn_reflns_point_group_measured_fraction_max 0.9736
_diffrn_reflns_theta_full        24.9994
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.40
_diffrn_ambient_temperature      123.35
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.9736
_diffrn_measured_fraction_theta_max 0.9736
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              -12
_reflns_number_gt                2383
_reflns_number_total             3656
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_refine_diff_density_max         0.9213
_refine_diff_density_min         -0.8575
_refine_diff_density_rms         0.2356
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             5.9912
_refine_ls_goodness_of_fit_ref   1.0862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.1095
_refine_ls_restrained_S_all      1.0862
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+7.7488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2652
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b),
 C8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c)
;
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_refinement_flags_posn
Cl1 Cl 0.74071(14) 0.3219(3) 0.78688(5) 0.0289(5) Uani 1.000000 .
S1 S 0.79908(13) -0.1124(3) 0.96826(5) 0.0232(5) Uani 1.000000 .
O1 O 0.9023(4) -0.1995(8) 0.98484(14) 0.0285(11) Uani 1.000000 .
O2 O 0.7098(4) -0.2695(8) 0.95889(15) 0.0275(11) Uani 1.000000 .
N1 N 0.8290(4) 0.0199(9) 0.92236(17) 0.0217(12) Uani 1.000000 .
N2 N 0.7737(4) -0.1782(9) 0.82218(18) 0.0235(13) Uani 1.000000 .
H2a H 0.7591(4) -0.2767(9) 0.79947(18) 0.0282(15) Uiso 1.000000 R
H2b H 0.7659(4) -0.0301(9) 0.81187(18) 0.0282(15) Uiso 1.000000 R
N3 N 1.0184(4) 0.1034(9) 0.80677(17) 0.0203(12) Uani 1.000000 .
N4 N 1.0715(4) 0.2968(9) 0.81895(18) 0.0251(13) Uani 1.000000 .
N5 N 1.0475(4) 0.3300(10) 0.86055(18) 0.0260(13) Uani 1.000000 .
C1 C 0.9605(5) 0.0083(11) 0.8401(2) 0.0220(15) Uani 1.000000 .
C2 C 0.9794(5) 0.1551(11) 0.8747(2) 0.0217(15) Uani 1.000000 .
C3 C 0.9362(5) 0.1517(12) 0.9208(2) 0.0231(15) Uani 1.000000 .
H3a H 0.9238(5) 0.3115(12) 0.9310(2) 0.0277(18) Uiso 1.000000 R
H3b H 0.9919(5) 0.0780(12) 0.9400(2) 0.0277(18) Uiso 1.000000 R
C4 C 0.7371(5) 0.1480(11) 0.9003(2) 0.0249(16) Uani 1.000000 .
H4a H 0.7020(5) 0.2529(11) 0.9217(2) 0.0299(19) Uiso 1.000000 R
H4b H 0.7700(5) 0.2449(11) 0.8772(2) 0.0299(19) Uiso 1.000000 R
C5 C 0.6465(5) -0.0017(11) 0.8804(2) 0.0241(16) Uani 1.000000 .
H5a H 0.5950(5) -0.0501(11) 0.9038(2) 0.0289(19) Uiso 1.000000 R
H5b H 0.6032(5) 0.0943(11) 0.8598(2) 0.0289(19) Uiso 1.000000 R
C6 C 0.6858(5) -0.2166(12) 0.8565(2) 0.0241(16) Uani 1.000000 .
H6a H 0.6202(5) -0.2900(12) 0.8427(2) 0.0290(19) Uiso 1.000000 R
H6b H 0.7156(5) -0.3269(12) 0.8781(2) 0.0290(19) Uiso 1.000000 R
C7 C 0.8946(5) -0.2116(11) 0.8356(2) 0.0242(15) Uani 1.000000 .
H7a H 0.8963(5) -0.2944(11) 0.8637(2) 0.0291(18) Uiso 1.000000 R
H7b H 0.9318(5) -0.3111(11) 0.8139(2) 0.0291(18) Uiso 1.000000 R
C8 C 1.0280(6) 0.0085(11) 0.7625(2) 0.0252(16) Uani 1.000000 .
H8a H 1.0684(6) -0.1404(11) 0.7638(2) 0.0302(19) Uiso 1.000000 R
H8b H 0.9523(6) -0.0222(11) 0.7510(2) 0.0302(19) Uiso 1.000000 R
C9 C 1.0891(6) 0.1697(11) 0.7313(2) 0.0255(16) Uani 1.000000 .
C10 C 1.1910(5) 0.1028(11) 0.7127(2) 0.0236(15) Uani 1.000000 .
H10 H 1.2241(5) -0.0391(11) 0.7212(2) 0.0283(18) Uiso 1.000000 R
C11 C 1.2442(6) 0.2386(12) 0.6824(2) 0.0309(17) Uani 1.000000 .
H11 H 1.3127(6) 0.1895(12) 0.6700(2) 0.037(2) Uiso 1.000000 R
C12 C 1.1973(6) 0.4468(13) 0.6702(2) 0.0324(17) Uani 1.000000 .
H12 H 1.2334(6) 0.5400(13) 0.6491(2) 0.039(2) Uiso 1.000000 R
C13 C 1.0971(6) 0.5206(12) 0.6888(2) 0.0274(16) Uani 1.000000 .
H13 H 1.0665(6) 0.6662(12) 0.6811(2) 0.0329(19) Uiso 1.000000 R
C14 C 1.0415(5) 0.3792(12) 0.7189(2) 0.0261(16) Uani 1.000000 .
H14 H 0.9719(5) 0.4261(12) 0.7307(2) 0.0313(19) Uiso 1.000000 R
C15 C 0.7451(5) 0.0992(12) 1.0040(2) 0.0228(15) Uani 1.000000 .
C16 C 0.6300(5) 0.1391(12) 1.0051(2) 0.0289(17) Uani 1.000000 .
H16 H 0.5820(5) 0.0531(12) 0.9866(2) 0.035(2) Uiso 1.000000 R
C17 C 0.5853(6) 0.3026(12) 1.0328(2) 0.0289(17) Uani 1.000000 .
H17 H 0.5069(6) 0.3266(12) 1.0335(2) 0.035(2) Uiso 1.000000 R
C18 C 0.6551(6) 0.4331(12) 1.0599(2) 0.0308(17) Uani 1.000000 .
C19 C 0.7713(6) 0.3927(13) 1.0582(2) 0.0327(18) Uani 1.000000 .
H19 H 0.8197(6) 0.4787(13) 1.0765(2) 0.039(2) Uiso 1.000000 R
C20 C 0.8155(6) 0.2291(13) 1.0302(2) 0.0301(17) Uani 1.000000 .
H20 H 0.8939(6) 0.2059(13) 1.0290(2) 0.036(2) Uiso 1.000000 R
C21 C 0.6063(7) 0.6105(14) 1.0905(3) 0.044(2) Uani 1.000000 .
H21a H 0.628(3) 0.573(5) 1.1204(3) 0.053(3) Uiso 1.000000 GR
H21b H 0.635(3) 0.7638(17) 1.0831(10) 0.053(3) Uiso 1.000000 GR
H21c H 0.5248(7) 0.610(6) 1.0880(11) 0.053(3) Uiso 1.000000 GR


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 O1 1.430(5) . ?
S1 O2 1.435(5) . ?
S1 N1 1.649(5) . ?
S1 C15 1.771(7) . ?
N1 C3 1.495(8) . ?
N1 C4 1.492(8) . ?
N2 H2a 0.9200 . ?
N2 H2b 0.9200 . ?
N2 C6 1.510(8) . ?
N2 C7 1.520(8) . ?
N3 N4 1.342(7) . ?
N3 C1 1.357(8) . ?
N3 C8 1.476(8) . ?
N4 N5 1.328(7) . ?
N5 C2 1.372(8) . ?
C1 C2 1.382(9) . ?
C1 C7 1.506(9) . ?
C2 C3 1.511(9) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 C5 1.519(9) . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C6 1.521(9) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C9 1.527(9) . ?
C9 C10 1.404(9) . ?
C9 C14 1.394(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(9) . ?
C15 C20 1.390(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(10) . ?
C18 C19 1.412(10) . ?
C18 C21 1.514(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(10) . ?
C20 H20 0.9500 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?

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
O2 S1 O1 119.5(3) . . ?
N1 S1 O1 106.4(3) . . ?
N1 S1 O2 106.5(3) . . ?
C15 S1 O1 109.8(3) . . ?
C15 S1 O2 107.0(3) . . ?
C15 S1 N1 106.9(3) . . ?
C3 N1 S1 116.9(4) . . ?
C4 N1 S1 117.5(4) . . ?
C4 N1 C3 111.4(5) . . ?
H2b N2 H2a 107.3 . . ?
C6 N2 H2a 108.0(3) . . ?
C6 N2 H2b 108.0(3) . . ?
C7 N2 H2a 108.0(3) . . ?
C7 N2 H2b 108.0(3) . . ?
C7 N2 C6 117.1(5) . . ?
C1 N3 N4 111.7(5) . . ?
C8 N3 N4 122.2(5) . . ?
C8 N3 C1 126.1(5) . . ?
N5 N4 N3 106.8(5) . . ?
C2 N5 N4 109.2(5) . . ?
C2 C1 N3 104.5(5) . . ?
C7 C1 N3 122.8(6) . . ?
C7 C1 C2 132.7(6) . . ?
C1 C2 N5 107.9(6) . . ?
C3 C2 N5 120.8(6) . . ?
C3 C2 C1 131.3(6) . . ?
C2 C3 N1 109.4(5) . . ?
H3a C3 N1 109.8(3) . . ?
H3a C3 C2 109.8(4) . . ?
H3b C3 N1 109.8(3) . . ?
H3b C3 C2 109.8(3) . . ?
H3b C3 H3a 108.2 . . ?
H4a C4 N1 108.5(3) . . ?
H4b C4 N1 108.5(3) . . ?
H4b C4 H4a 107.5 . . ?
C5 C4 N1 115.3(5) . . ?
C5 C4 H4a 108.5(3) . . ?
C5 C4 H4b 108.5(4) . . ?
H5a C5 C4 108.2(4) . . ?
H5b C5 C4 108.2(3) . . ?
H5b C5 H5a 107.4 . . ?
C6 C5 C4 116.3(5) . . ?
C6 C5 H5a 108.2(3) . . ?
C6 C5 H5b 108.2(4) . . ?
C5 C6 N2 115.7(5) . . ?
H6a C6 N2 108.4(3) . . ?
H6a C6 C5 108.4(4) . . ?
H6b C6 N2 108.4(3) . . ?
H6b C6 C5 108.4(4) . . ?
H6b C6 H6a 107.4 . . ?
C1 C7 N2 114.7(5) . . ?
H7a C7 N2 108.6(3) . . ?
H7a C7 C1 108.6(3) . . ?
H7b C7 N2 108.6(3) . . ?
H7b C7 C1 108.6(3) . . ?
H7b C7 H7a 107.6 . . ?
H8a C8 N3 109.0(3) . . ?
H8b C8 N3 109.0(3) . . ?
H8b C8 H8a 107.8 . . ?
C9 C8 N3 113.1(5) . . ?
C9 C8 H8a 109.0(3) . . ?
C9 C8 H8b 109.0(4) . . ?
C10 C9 C8 120.3(6) . . ?
C14 C9 C8 120.6(6) . . ?
C14 C9 C10 119.0(6) . . ?
H10 C10 C9 119.3(4) . . ?
C11 C10 C9 121.4(6) . . ?
C11 C10 H10 119.3(4) . . ?
H11 C11 C10 120.2(4) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2(4) . . ?
H12 C12 C11 119.9(4) . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.9(4) . . ?
H13 C13 C12 120.0(4) . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.0(4) . . ?
C13 C14 C9 119.7(6) . . ?
H14 C14 C9 120.2(4) . . ?
H14 C14 C13 120.2(4) . . ?
C16 C15 S1 119.3(5) . . ?
C20 C15 S1 121.0(5) . . ?
C20 C15 C16 119.7(6) . . ?
H16 C16 C15 119.7(4) . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7(4) . . ?
H17 C17 C16 119.8(4) . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8(4) . . ?
C19 C18 C17 118.5(6) . . ?
C21 C18 C17 120.4(7) . . ?
C21 C18 C19 121.1(7) . . ?
H19 C19 C18 119.6(4) . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6(4) . . ?
C19 C20 C15 120.0(6) . . ?
H20 C20 C15 120.0(4) . . ?
H20 C20 C19 120.0(4) . . ?
H21a C21 C18 109.5 . . ?
H21b C21 C18 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C18 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?

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
N2 H2a Cl1 0.9200 2.369(6) 3.120(6) 138.73(14) 1_545
N2 H2a Cl1 0.9200 2.722(6) 3.365(6) 127.84(12) 2_646
N2 H2b Cl1 0.9200 2.201(6) 3.121(6) 177.88(14) .
C6 H6b O2 0.9900 2.512(8) 3.182(8) 124.83(18) .
C11 H11 N4 0.9500 2.687(9) 3.382(9) 130.45(19) 2_746
C20 H20 O1 0.9500 2.479(8) 3.418(8) 169.55(19) 3_757

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
S1 N1 C3 C2 151.1(5) . . . . ?
S1 N1 C4 C5 -70.2(5) . . . . ?
S1 C15 C16 C17 179.7(5) . . . . ?
S1 C15 C20 C19 -179.5(6) . . . . ?
N1 C3 C2 N5 154.1(5) . . . . ?
N1 C3 C2 C1 -23.8(7) . . . . ?
N1 C4 C5 C6 -41.8(6) . . . . ?
N2 C6 C5 C4 -52.6(6) . . . . ?
N2 C7 C1 N3 -90.2(6) . . . . ?
N2 C7 C1 C2 90.4(6) . . . . ?
N3 N4 N5 C2 0.4(5) . . . . ?
N3 C1 C2 N5 -0.2(5) . . . . ?
N3 C1 C2 C3 177.9(4) . . . . ?
N3 C8 C9 C10 116.2(6) . . . . ?
N3 C8 C9 C14 -67.6(6) . . . . ?
N4 N5 C2 C1 -0.1(5) . . . . ?
N4 N5 C2 C3 -178.4(5) . . . . ?
N5 C2 C1 C7 179.3(4) . . . . ?
C8 C9 C10 C11 175.8(6) . . . . ?
C8 C9 C14 C13 -177.4(6) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
C9 C14 C13 C12 2.5(7) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C11 C12 C13 C14 -2.2(8) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
C15 C20 C19 C18 -1.3(8) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C16 C17 C18 C21 -179.4(7) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
