# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sa4493
_database_code_depnum_ccdc_archive 'CCDC 1946031'
loop_
_audit_author_name
_audit_author_address
'jingjing Jiang'
;xiangtan university
China
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2015-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 N2 S'
_chemical_formula_sum            'C22 H18 N2 S'
_chemical_formula_weight         342.44
_chemical_absolute_configuration ?
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.768(2)
_cell_length_b                   5.0226(10)
_cell_length_c                   17.193(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.43(3)
_cell_angle_gamma                90
_cell_volume                     839.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2397
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.5051
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6116
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1186
	          2theta: -20.0407
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1186
	          2theta: -20.0407
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             2143
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0787
_diffrn_orient_matrix_UB_12      -0.0618
_diffrn_orient_matrix_UB_13      0.0239
_diffrn_orient_matrix_UB_21      0.0112
_diffrn_orient_matrix_UB_22      -0.0839
_diffrn_orient_matrix_UB_23      -0.1802
_diffrn_orient_matrix_UB_31      0.0331
_diffrn_orient_matrix_UB_32      -0.0428
_diffrn_orient_matrix_UB_33      0.0220
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                3175
_reflns_number_total             3658
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    
;
'SHELXS (Sheldrick, 2014)'
;
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1022 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.125
_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)+(0.0301P)²+0.7126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S 0.21314(13) 0.6567(3) 0.22140(7) 0.0343(3) Uani 1 1 d . . . . .
N1 N 0.4432(4) 0.8013(9) 0.3543(2) 0.0274(9) Uani 1 1 d . . . . .
N2 N 0.4087(4) 0.8909(9) 0.1469(2) 0.0304(10) Uani 1 1 d . . . . .
C1 C 0.0753(5) -0.0278(11) 0.4280(3) 0.0321(12) Uani 1 1 d . . . . .
H1A H 0.1282 -0.1826 0.4443 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.0125 -0.0713 0.3835 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.0246 0.0314 0.4700 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.1700(5) 0.1891(10) 0.4067(3) 0.0266(10) Uani 1 1 d . . . . .
C3 C 0.2809(5) 0.2695(10) 0.4591(3) 0.0294(11) Uani 1 1 d . . . . .
H3 H 0.2959 0.1858 0.5074 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3684(5) 0.4707(11) 0.4403(3) 0.0293(11) Uani 1 1 d . . . . .
H4 H 0.4396 0.5232 0.4768 0.035 Uiso 1 1 calc R . . . .
C5 C 0.3520(5) 0.5974(9) 0.3673(3) 0.0257(11) Uani 1 1 d . . . . .
C6 C 0.2425(5) 0.5160(10) 0.3144(3) 0.0266(11) Uani 1 1 d . . . . .
C7 C 0.1532(5) 0.3148(11) 0.3342(3) 0.0299(11) Uani 1 1 d . . . . .
H7 H 0.0810 0.2636 0.2982 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3679(5) 0.8348(10) 0.2137(3) 0.0254(10) Uani 1 1 d . . . . .
C9 C 0.4526(5) 0.9136(10) 0.2872(3) 0.0243(10) Uani 1 1 d . . . . .
C10 C 0.5601(5) 1.1257(11) 0.2847(2) 0.0248(10) Uani 1 1 d . . . . .
C11 C 0.6634(5) 1.1404(12) 0.3469(2) 0.0305(11) Uani 1 1 d . . . . .
H11 H 0.6634 1.0186 0.3876 0.037 Uiso 1 1 calc R . . . .
C12 C 0.7653(5) 1.3320(11) 0.3491(3) 0.0340(12) Uani 1 1 d . . . . .
H12 H 0.8319 1.3396 0.3914 0.041 Uiso 1 1 calc R . . . .
C13 C 0.7685(6) 1.5134(11) 0.2881(3) 0.0325(12) Uani 1 1 d . . . . .
H13 H 0.8380 1.6401 0.2886 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6663(5) 1.5013(11) 0.2270(3) 0.0322(12) Uani 1 1 d . . . . .
H14 H 0.6666 1.6232 0.1863 0.039 Uiso 1 1 calc R . . . .
C15 C 0.5631(5) 1.3107(10) 0.2250(3) 0.0309(11) Uani 1 1 d . . . . .
H15 H 0.4953 1.3071 0.1833 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3295(5) 0.8121(10) 0.0769(3) 0.0261(10) Uani 1 1 d . . . . .
C17 C 0.3812(5) 0.6133(11) 0.0319(3) 0.0341(12) Uani 1 1 d . . . . .
H17 H 0.4636 0.5291 0.0486 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3087(6) 0.5416(12) -0.0381(3) 0.0370(13) Uani 1 1 d . . . . .
H18 H 0.3440 0.4085 -0.0680 0.044 Uiso 1 1 calc R . . . .
C19 C 0.1859(5) 0.6603(13) -0.0649(2) 0.0323(11) Uani 1 1 d . . . . .
C20 C 0.1373(5) 0.8623(12) -0.0205(3) 0.0362(13) Uani 1 1 d . . . . .
H20 H 0.0560 0.9487 -0.0380 0.043 Uiso 1 1 calc R . . . .
C21 C 0.2083(5) 0.9390(11) 0.0501(3) 0.0341(12) Uani 1 1 d . . . . .
H21 H 0.1742 1.0757 0.0793 0.041 Uiso 1 1 calc R . . . .
C22 C 0.1075(6) 0.5730(12) -0.1411(3) 0.0395(14) Uani 1 1 d . . . . .
H22A H 0.1705 0.5511 -0.1802 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.0404 0.7058 -0.1579 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.0620 0.4070 -0.1334 0.059 Uiso 1 1 calc GR . . . .


_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
S1 C6 1.747(5) . ?
S1 C8 1.772(5) . ?
N1 C5 1.389(6) . ?
N1 C9 1.294(6) . ?
N2 C8 1.281(6) . ?
N2 C16 1.424(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.497(7) . ?
C2 C3 1.401(6) . ?
C2 C7 1.392(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(6) . ?
C5 C6 1.398(6) . ?
C6 C7 1.398(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.498(6) . ?
C9 C10 1.500(7) . ?
C10 C11 1.400(6) . ?
C10 C15 1.387(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(7) . ?
C16 C21 1.384(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(7) . ?
C19 C20 1.380(8) . ?
C19 C22 1.519(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(7) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C6 S1 C8 101.9(2) . . ?
C9 N1 C5 124.4(4) . . ?
C8 N2 C16 120.4(4) . . ?
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 . . ?
C3 C2 C1 120.7(4) . . ?
C7 C2 C1 121.8(4) . . ?
C7 C2 C3 117.6(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 117.3(4) . . ?
N1 C5 C6 125.0(4) . . ?
C6 C5 C4 117.7(4) . . ?
C5 C6 S1 121.8(4) . . ?
C5 C6 C7 120.6(4) . . ?
C7 C6 S1 117.6(4) . . ?
C2 C7 C6 121.5(5) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
N2 C8 S1 121.2(4) . . ?
N2 C8 C9 120.3(4) . . ?
C9 C8 S1 118.5(3) . . ?
N1 C9 C8 123.8(4) . . ?
N1 C9 C10 116.4(4) . . ?
C8 C9 C10 119.7(4) . . ?
C11 C10 C9 118.1(4) . . ?
C15 C10 C9 124.1(4) . . ?
C15 C10 C11 117.7(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.3(5) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 120.7(4) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 N2 118.3(4) . . ?
C21 C16 N2 122.1(5) . . ?
C21 C16 C17 119.4(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.4(5) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 117.8(4) . . ?
C18 C19 C22 121.0(5) . . ?
C20 C19 C22 121.1(5) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.1(5) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 C6 C7 C2 179.2(4) . . . . ?
S1 C8 C9 N1 20.1(7) . . . . ?
S1 C8 C9 C10 -162.8(4) . . . . ?
N1 C5 C6 S1 3.2(7) . . . . ?
N1 C5 C6 C7 -177.6(5) . . . . ?
N1 C9 C10 C11 16.1(7) . . . . ?
N1 C9 C10 C15 -163.2(5) . . . . ?
N2 C8 C9 N1 -158.4(5) . . . . ?
N2 C8 C9 C10 18.7(7) . . . . ?
N2 C16 C17 C18 -177.3(5) . . . . ?
N2 C16 C21 C20 177.3(5) . . . . ?
C1 C2 C3 C4 -179.5(5) . . . . ?
C1 C2 C7 C6 -179.6(5) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C3 C2 C7 C6 -0.7(8) . . . . ?
C3 C4 C5 N1 178.7(5) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C4 C5 C6 S1 -179.2(4) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 N1 C9 C8 -1.3(8) . . . . ?
C5 N1 C9 C10 -178.5(4) . . . . ?
C5 C6 C7 C2 0.0(8) . . . . ?
C6 S1 C8 N2 155.9(4) . . . . ?
C6 S1 C8 C9 -22.6(4) . . . . ?
C7 C2 C3 C4 1.6(8) . . . . ?
C8 S1 C6 C5 12.4(5) . . . . ?
C8 S1 C6 C7 -166.7(4) . . . . ?
C8 N2 C16 C17 -110.1(6) . . . . ?
C8 N2 C16 C21 74.2(7) . . . . ?
C8 C9 C10 C11 -161.3(5) . . . . ?
C8 C9 C10 C15 19.4(7) . . . . ?
C9 N1 C5 C4 170.8(5) . . . . ?
C9 N1 C5 C6 -11.7(8) . . . . ?
C9 C10 C11 C12 -179.4(4) . . . . ?
C9 C10 C15 C14 180.0(5) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C10 C15 C14 0.7(7) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C12 C13 C14 C15 -0.9(8) . . . . ?
C13 C14 C15 C10 -0.2(8) . . . . ?
C15 C10 C11 C12 -0.1(8) . . . . ?
C16 N2 C8 S1 0.4(7) . . . . ?
C16 N2 C8 C9 178.9(4) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
C17 C16 C21 C20 1.6(8) . . . . ?
C17 C18 C19 C20 1.7(9) . . . . ?
C17 C18 C19 C22 -178.7(5) . . . . ?
C18 C19 C20 C21 -1.6(8) . . . . ?
C19 C20 C21 C16 -0.1(8) . . . . ?
C21 C16 C17 C18 -1.5(8) . . . . ?
C22 C19 C20 C21 178.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
