# 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 
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data_mo_2019gu0023_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2118194'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
N-(4-nitrobenzenesulfonyl)-trans-1-ethyl-5,6-dimethyl-5,6-dihydropyridin-2-imine
_chemical_formula_moiety         'C15 H19 N3 O4 S'
_chemical_formula_sum            'C15 H19 N3 O4 S'
_chemical_formula_weight         337.39
_chemical_melting_point          ?
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.4133(13)
_cell_length_b                   26.128(5)
_cell_length_c                   8.6554(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.592(7)
_cell_angle_gamma                90
_cell_volume                     1629.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4441
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.958
_cell_measurement_theta_min      2.543
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1305 before and 0.0737 after correction. The Ratio of minimum to maximum transmission is 0.7826. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14811
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2841
_reflns_number_total             4057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.104
_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)+(0.0513P)²+1.5911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          ?
_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
 C2A-C10 = C3-C11A = C2-C11 = C3A-C10A = C9A-C8A = C9-C8 = C4-C3A = C3A-C2A
 1.51 with sigma of 0.01
3. Others
 Fixed Sof: N1(0.8) C2(0.8) H2(0.8) C3(0.8) H3(0.8) H4A(0.8) H4B(0.2) H5A(0.8)
 H5B(0.2) C6(0.8) C8(0.8) H8A(0.8) H8B(0.8) C9(0.8) H9A(0.8) H9B(0.8) H9C(0.8)
 C10(0.2) H10A(0.2) H10B(0.2) H10C(0.2) C11(0.8) H11A(0.8) H11B(0.8) H11C(0.8)
 N1A(0.2) C2A(0.2) H2A(0.2) C3A(0.2) H3A(0.2) C6A(0.2) C8A(0.2) H8AA(0.2)
 H8AB(0.2) C9A(0.2) H9AA(0.2) H9AB(0.2) H9AC(0.2) C10A(0.2) H10D(0.2) H10E(0.2)
 H10F(0.2) C11A(0.8) H11D(0.8) H11E(0.8) H11F(0.8)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C2A(H2A), C3A(H3A)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8A(H8AA,H8AB)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4A), C4(H4B), C5(H5A), C5(H5B), C13(H13), C14(H14), C16(H16), C17(H17)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C9A(H9AA,H9AB,
 H9AC), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S21 S 0.38090(11) 0.38104(3) 0.47722(8) 0.0323(2) Uani 1 1 d . . . . .
O19 O 1.1303(4) 0.51993(10) 0.7806(3) 0.0579(7) Uani 1 1 d . . . . .
O20 O 0.9388(4) 0.55220(9) 0.9076(3) 0.0530(7) Uani 1 1 d . . . . .
O22 O 0.2040(3) 0.40467(9) 0.4692(3) 0.0442(6) Uani 1 1 d . . . . .
O23 O 0.4161(3) 0.33515(8) 0.5708(3) 0.0443(6) Uani 1 1 d . . . . .
N1 N 0.3675(4) 0.34867(12) 0.0527(3) 0.0326(7) Uani 0.8 1 d . . P A 1
N7 N 0.4259(4) 0.37552(11) 0.3074(3) 0.0410(6) Uani 1 1 d . . . . .
N18 N 0.9771(4) 0.52294(10) 0.8084(3) 0.0408(6) Uani 1 1 d . . . . .
C2 C 0.2517(6) 0.32269(16) -0.0866(4) 0.0422(10) Uani 0.8 1 d D . P A 1
H2 H 0.332824 0.315074 -0.161144 0.051 Uiso 0.8 1 calc R . P A 1
C3 C 0.1809(7) 0.27232(18) -0.0405(5) 0.0436(11) Uani 0.8 1 d D . P A 1
H3 H 0.076169 0.261397 -0.129811 0.052 Uiso 0.8 1 calc R . P A 1
C4 C 0.1043(5) 0.27950(14) 0.1029(4) 0.0509(9) Uani 1 1 d D . . . .
H4A H 0.001008 0.259515 0.114000 0.061 Uiso 0.8 1 calc R . P A 1
H4B H 0.038090 0.250639 0.127287 0.061 Uiso 0.2 1 calc R . P A 2
C5 C 0.1754(5) 0.31241(13) 0.2130(4) 0.0436(8) Uani 1 1 d . . . . .
H5A H 0.132258 0.313331 0.307947 0.052 Uiso 0.8 1 calc R . P B 1
H5B H 0.112210 0.322742 0.291375 0.052 Uiso 0.2 1 calc R . P C 2
C6 C 0.3228(7) 0.34863(19) 0.1932(5) 0.0306(10) Uani 0.8 1 d . . P A 1
C8 C 0.5165(7) 0.38054(18) 0.0252(5) 0.0482(12) Uani 0.8 1 d D . P A 1
H8A H 0.529626 0.410774 0.095946 0.058 Uiso 0.8 1 calc R . P A 1
H8B H 0.483631 0.392959 -0.085924 0.058 Uiso 0.8 1 calc R . P A 1
C9 C 0.6984(8) 0.3532(3) 0.0540(10) 0.097(3) Uani 0.8 1 d D . P A 1
H9A H 0.685232 0.322387 -0.012392 0.145 Uiso 0.8 1 calc GR . P A 1
H9B H 0.737320 0.343422 0.166239 0.145 Uiso 0.8 1 calc GR . P A 1
H9C H 0.791956 0.375774 0.026971 0.145 Uiso 0.8 1 calc GR . P A 1
C10A C 0.423(4) 0.2322(8) 0.005(4) 0.080(10) Uiso 0.2 1 d D . P A 2
H10A H 0.555834 0.233561 0.008612 0.119 Uiso 0.2 1 calc GR . P A 2
H10B H 0.362862 0.206727 -0.072840 0.119 Uiso 0.2 1 calc GR . P A 2
H10C H 0.405616 0.222777 0.110613 0.119 Uiso 0.2 1 calc GR . P A 2
C10 C 0.1010(7) 0.3585(2) -0.1716(5) 0.0534(12) Uani 0.8 1 d D . P A 1
H11A H 0.008239 0.362744 -0.108445 0.080 Uiso 0.8 1 calc GR . P A 1
H11B H 0.041490 0.344230 -0.275810 0.080 Uiso 0.8 1 calc GR . P A 1
H11C H 0.155365 0.391889 -0.185803 0.080 Uiso 0.8 1 calc GR . P A 1
C12 C 0.5555(4) 0.42548(10) 0.5646(3) 0.0301(6) Uani 1 1 d . . . . .
C13 C 0.7308(4) 0.42371(11) 0.5332(3) 0.0351(7) Uani 1 1 d . . . . .
H13 H 0.755511 0.400037 0.457417 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8685(4) 0.45604(12) 0.6112(4) 0.0361(7) Uani 1 1 d . . . . .
H14 H 0.988247 0.455517 0.589324 0.043 Uiso 1 1 calc R . . . .
C15 C 0.8278(4) 0.48943(11) 0.7226(3) 0.0331(7) Uani 1 1 d . . . . .
C16 C 0.6553(5) 0.49217(11) 0.7535(4) 0.0361(7) Uani 1 1 d . . . . .
H16 H 0.631440 0.515838 0.829683 0.043 Uiso 1 1 calc R . . . .
C17 C 0.5161(4) 0.46023(11) 0.6731(3) 0.0340(7) Uani 1 1 d . . . . .
H17 H 0.395041 0.462061 0.691853 0.041 Uiso 1 1 calc R . . . .
N1A N 0.435(2) 0.3193(6) 0.0913(17) 0.042(3) Uiso 0.2 1 d . . P A 2
C2A C 0.337(2) 0.2841(6) -0.041(2) 0.049(4) Uiso 0.2 1 d D . P A 2
H2A H 0.370590 0.295052 -0.141122 0.059 Uiso 0.2 1 calc R . P A 2
C3A C 0.128(2) 0.2876(8) -0.0657(14) 0.049(7) Uiso 0.2 1 d D . P A 2
H3A H 0.074584 0.256850 -0.128759 0.059 Uiso 0.2 1 calc R . P A 2
C6A C 0.352(3) 0.3320(8) 0.209(3) 0.039(6) Uiso 0.2 1 d . . P A 2
C8A C 0.624(3) 0.3389(7) 0.078(2) 0.052(5) Uiso 0.2 1 d D . P A 2
H8AA H 0.707475 0.344361 0.184134 0.062 Uiso 0.2 1 calc R . P A 2
H8AB H 0.684068 0.314680 0.017240 0.062 Uiso 0.2 1 calc R . P A 2
C9A C 0.580(4) 0.3885(8) -0.009(3) 0.063(7) Uiso 0.2 1 d D . P A 2
H9AA H 0.497219 0.382094 -0.113981 0.095 Uiso 0.2 1 calc GR . P A 2
H9AB H 0.694571 0.404492 -0.023063 0.095 Uiso 0.2 1 calc GR . P A 2
H9AC H 0.517991 0.411450 0.051550 0.095 Uiso 0.2 1 calc GR . P A 2
C11A C 0.045(4) 0.3341(8) -0.161(3) 0.075(8) Uiso 0.2 1 d D . P A 2
H10D H -0.090603 0.332269 -0.182197 0.112 Uiso 0.2 1 calc GR . P A 2
H10E H 0.083817 0.334878 -0.261279 0.112 Uiso 0.2 1 calc GR . P A 2
H10F H 0.088240 0.365159 -0.099713 0.112 Uiso 0.2 1 calc GR . P A 2
C11 C 0.3277(9) 0.22997(18) -0.0154(7) 0.0589(15) Uani 0.8 1 d D . P A 1
H11D H 0.353734 0.220769 -0.117704 0.088 Uiso 0.8 1 calc GR . P A 1
H11E H 0.281387 0.199848 0.030737 0.088 Uiso 0.8 1 calc GR . P A 1
H11F H 0.441756 0.242175 0.056987 0.088 Uiso 0.8 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S21 O22 1.436(2) . ?
S21 O23 1.436(2) . ?
S21 N7 1.589(3) . ?
S21 C12 1.771(3) . ?
O19 N18 1.218(4) . ?
O20 N18 1.231(3) . ?
N1 C2 1.472(5) . ?
N1 C6 1.334(5) . ?
N1 C8 1.447(5) . ?
N7 C6 1.303(5) . ?
N7 C6A 1.45(2) . ?
N18 C15 1.469(4) . ?
C2 C3 1.505(6) . ?
C2 C10 1.510(5) . ?
C3 C4 1.494(5) . ?
C3 C11 1.531(6) . ?
C4 C5 1.299(5) . ?
C4 C3A 1.526(10) . ?
C5 C6 1.485(6) . ?
C5 C6A 1.41(2) . ?
C8 C9 1.494(6) . ?
C10A C2A 1.510(10) . ?
C12 C13 1.390(4) . ?
C12 C17 1.386(4) . ?
C13 C14 1.374(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.368(4) . ?
C16 C17 1.381(4) . ?
N1A C2A 1.51(2) . ?
N1A C6A 1.35(3) . ?
N1A C8A 1.53(3) . ?
C2A C3A 1.517(10) . ?
C3A C11A 1.513(10) . ?
C8A C9A 1.498(10) . ?

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
O22 S21 O23 115.39(14) . . ?
O22 S21 N7 112.48(15) . . ?
O22 S21 C12 107.82(14) . . ?
O23 S21 N7 113.35(14) . . ?
O23 S21 C12 106.79(14) . . ?
N7 S21 C12 99.41(13) . . ?
C6 N1 C2 121.6(3) . . ?
C6 N1 C8 120.9(4) . . ?
C8 N1 C2 116.9(3) . . ?
C6 N7 S21 122.5(3) . . ?
C6A N7 S21 118.7(10) . . ?
O19 N18 O20 123.8(3) . . ?
O19 N18 C15 119.3(3) . . ?
O20 N18 C15 116.9(3) . . ?
N1 C2 C3 111.0(3) . . ?
N1 C2 C10 109.6(3) . . ?
C3 C2 C10 114.0(4) . . ?
C2 C3 C11 112.9(4) . . ?
C4 C3 C2 109.6(3) . . ?
C4 C3 C11 111.7(4) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 C3A 119.4(9) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 C6A 116.2(10) . . ?
N1 C6 C5 116.9(4) . . ?
N7 C6 N1 117.6(4) . . ?
N7 C6 C5 124.9(3) . . ?
N1 C8 C9 113.0(4) . . ?
C13 C12 S21 121.2(2) . . ?
C17 C12 S21 118.0(2) . . ?
C17 C12 C13 120.7(3) . . ?
C14 C13 C12 120.3(3) . . ?
C13 C14 C15 118.1(3) . . ?
C14 C15 N18 117.7(3) . . ?
C16 C15 N18 119.9(3) . . ?
C16 C15 C14 122.4(3) . . ?
C15 C16 C17 119.4(3) . . ?
C16 C17 C12 119.1(3) . . ?
C2A N1A C8A 115.6(14) . . ?
C6A N1A C2A 120.0(16) . . ?
C6A N1A C8A 124.5(17) . . ?
C10A C2A N1A 104.5(16) . . ?
C10A C2A C3A 116.4(17) . . ?
N1A C2A C3A 111.2(15) . . ?
C2A C3A C4 101.5(11) . . ?
C11A C3A C4 120.5(16) . . ?
C11A C3A C2A 113.4(17) . . ?
C5 C6A N7 119.8(17) . . ?
N1A C6A N7 117.3(18) . . ?
N1A C6A C5 121.1(19) . . ?
C9A C8A N1A 103.3(17) . . ?

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
S21 N7 C6 N1 176.6(3) . . . . ?
S21 N7 C6 C5 -12.2(6) . . . . ?
S21 N7 C6A C5 35.0(19) . . . . ?
S21 N7 C6A N1A -160.3(13) . . . . ?
S21 C12 C13 C14 -175.1(2) . . . . ?
S21 C12 C17 C16 174.2(2) . . . . ?
O19 N18 C15 C14 -0.9(4) . . . . ?
O19 N18 C15 C16 179.5(3) . . . . ?
O20 N18 C15 C14 -179.7(3) . . . . ?
O20 N18 C15 C16 0.8(4) . . . . ?
O22 S21 N7 C6 -61.1(4) . . . . ?
O22 S21 N7 C6A -83.6(10) . . . . ?
O22 S21 C12 C13 -153.9(2) . . . . ?
O22 S21 C12 C17 29.9(3) . . . . ?
O23 S21 N7 C6 72.0(4) . . . . ?
O23 S21 N7 C6A 49.5(10) . . . . ?
O23 S21 C12 C13 81.5(3) . . . . ?
O23 S21 C12 C17 -94.6(2) . . . . ?
N1 C2 C3 C4 47.3(5) . . . . ?
N1 C2 C3 C11 -77.8(4) . . . . ?
N7 S21 C12 C13 -36.5(3) . . . . ?
N7 S21 C12 C17 147.4(2) . . . . ?
N18 C15 C16 C17 -179.5(3) . . . . ?
C2 N1 C6 N7 -175.3(4) . . . . ?
C2 N1 C6 C5 12.7(6) . . . . ?
C2 N1 C8 C9 -94.8(5) . . . . ?
C2 C3 C4 C5 -33.8(6) . . . . ?
C3 C4 C5 C6 6.9(6) . . . . ?
C4 C5 C6 N1 5.4(6) . . . . ?
C4 C5 C6 N7 -165.9(4) . . . . ?
C4 C5 C6A N7 168.4(11) . . . . ?
C4 C5 C6A N1A 4(2) . . . . ?
C5 C4 C3A C2A 63.0(14) . . . . ?
C5 C4 C3A C11A -63.2(19) . . . . ?
C6 N1 C2 C3 -40.1(5) . . . . ?
C6 N1 C2 C10 86.8(5) . . . . ?
C6 N1 C8 C9 94.0(6) . . . . ?
C8 N1 C2 C3 148.8(4) . . . . ?
C8 N1 C2 C10 -84.4(5) . . . . ?
C8 N1 C6 N7 -4.6(6) . . . . ?
C8 N1 C6 C5 -176.5(4) . . . . ?
C10A C2A C3A C4 68(2) . . . . ?
C10A C2A C3A C11A -161(2) . . . . ?
C10 C2 C3 C4 -77.1(5) . . . . ?
C10 C2 C3 C11 157.7(4) . . . . ?
C12 S21 N7 C6 -175.0(3) . . . . ?
C12 S21 N7 C6A 162.5(10) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C12 C17 C16 -2.0(4) . . . . ?
C13 C14 C15 N18 178.5(3) . . . . ?
C13 C14 C15 C16 -1.9(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C15 C16 C17 C12 1.1(4) . . . . ?
C17 C12 C13 C14 0.9(4) . . . . ?
N1A C2A C3A C4 -51.5(17) . . . . ?
N1A C2A C3A C11A 79(2) . . . . ?
C2A N1A C6A N7 -163.9(14) . . . . ?
C2A N1A C6A C5 1(3) . . . . ?
C2A N1A C8A C9A 92.4(19) . . . . ?
C3A C4 C5 C6A -39.4(13) . . . . ?
C6A N1A C2A C10A -99(2) . . . . ?
C6A N1A C2A C3A 27(2) . . . . ?
C6A N1A C8A C9A -87(2) . . . . ?
C8A N1A C2A C10A 82(2) . . . . ?
C8A N1A C2A C3A -151.9(14) . . . . ?
C8A N1A C6A N7 15(3) . . . . ?
C8A N1A C6A C5 179.6(14) . . . . ?
C11 C3 C4 C5 92.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
