# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2374737'
loop_
_audit_author_name
_audit_author_address
'Ran Ding'
; Anhui Science and Technology University
China
;
_audit_update_record             
;
2024-07-31 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 N O3 S'
_chemical_formula_sum            'C22 H25 N O3 S'
_chemical_formula_weight         383.49
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5137(12)
_cell_length_b                   16.661(3)
_cell_length_c                   14.8228(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.652(6)
_cell_angle_gamma                90
_cell_volume                     2100.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3322
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1788 before and 0.0915 after correction.
The Ratio of minimum to maximum transmission is 0.7387.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70581
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.315
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4210
_reflns_number_total             4678
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.9620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1310
_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.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C4(H4A,H4B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C13(H13), C17(H17), C12(H12), C21(H21), C18(H18), C11(H11),
 C10(H10), C20(H20)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.45426(5) 0.86993(3) 0.53718(3) 0.04244(14) Uani 1 1 d . . . . .
O2 O 0.44636(17) 0.84496(10) 0.44313(9) 0.0631(4) Uani 1 1 d . . . . .
O3 O 0.35932(18) 0.93870(9) 0.56210(11) 0.0664(4) Uani 1 1 d . . . . .
N1 N 0.80312(17) 0.68260(9) 0.45885(9) 0.0420(3) Uani 1 1 d . . . . .
O1 O 0.7391(2) 0.64511(11) 0.31349(9) 0.0741(5) Uani 1 1 d . . . . .
C7 C 0.77509(17) 0.68601(9) 0.55478(10) 0.0351(3) Uani 1 1 d . . . . .
C8 C 0.77512(18) 0.60917(9) 0.60798(11) 0.0373(3) Uani 1 1 d . . . . .
C6 C 0.77301(18) 0.75802(9) 0.59609(10) 0.0367(3) Uani 1 1 d . . . . .
H6 H 0.7587 0.7581 0.6579 0.044 Uiso 1 1 calc R . . . .
C15 C 0.6523(2) 0.89596(9) 0.57196(11) 0.0414(4) Uani 1 1 d . . . . .
H15A H 0.6741 0.9478 0.5456 0.050 Uiso 1 1 calc R . . . .
H15B H 0.6549 0.9035 0.6369 0.050 Uiso 1 1 calc R . . . .
C5 C 0.7920(2) 0.83951(10) 0.55081(11) 0.0410(4) Uani 1 1 d . . . . .
C16 C 0.39182(18) 0.78695(10) 0.60363(11) 0.0381(3) Uani 1 1 d . . . . .
C9 C 0.8639(2) 0.54273(11) 0.58226(14) 0.0521(4) Uani 1 1 d . . . . .
H9 H 0.9161 0.5442 0.5286 0.063 Uiso 1 1 calc R . . . .
C13 C 0.6926(2) 0.60399(11) 0.68855(12) 0.0476(4) Uani 1 1 d . . . . .
H13 H 0.6300 0.6467 0.7055 0.057 Uiso 1 1 calc R . . . .
C17 C 0.3964(2) 0.79240(11) 0.69826(12) 0.0468(4) Uani 1 1 d . . . . .
H17 H 0.4420 0.8367 0.7273 0.056 Uiso 1 1 calc R . . . .
C4 C 0.8152(2) 0.82974(11) 0.44736(12) 0.0500(4) Uani 1 1 d . . . . .
H4A H 0.7135 0.8304 0.4150 0.060 Uiso 1 1 calc R . . . .
H4B H 0.8762 0.8745 0.4261 0.060 Uiso 1 1 calc R . . . .
C2 C 0.7140(2) 0.63942(12) 0.39505(12) 0.0488(4) Uani 1 1 d . . . . .
C12 C 0.7040(3) 0.53550(13) 0.74285(13) 0.0586(5) Uani 1 1 d . . . . .
H12 H 0.6502 0.5331 0.7960 0.070 Uiso 1 1 calc R . . . .
C21 C 0.3245(2) 0.72008(12) 0.56020(13) 0.0497(4) Uani 1 1 d . . . . .
H21 H 0.3224 0.7162 0.4976 0.060 Uiso 1 1 calc R . . . .
C18 C 0.3318(2) 0.73053(13) 0.74840(13) 0.0550(5) Uani 1 1 d . . . . .
H18 H 0.3349 0.7342 0.8111 0.066 Uiso 1 1 calc R . . . .
C3 C 0.9002(2) 0.75053(12) 0.42753(13) 0.0516(4) Uani 1 1 d . . . . .
H3A H 0.9148 0.7457 0.3632 0.062 Uiso 1 1 calc R . . . .
H3B H 1.0028 0.7497 0.4588 0.062 Uiso 1 1 calc R . . . .
C11 C 0.7960(3) 0.47071(13) 0.71752(16) 0.0627(6) Uani 1 1 d . . . . .
H11 H 0.8050 0.4255 0.7542 0.075 Uiso 1 1 calc R . . . .
C1 C 0.5841(3) 0.58522(14) 0.42629(14) 0.0627(5) Uani 1 1 d . . . . .
H1A H 0.6242 0.5318 0.4350 0.094 Uiso 1 1 calc GR . . . .
H1B H 0.4991 0.5845 0.3814 0.094 Uiso 1 1 calc GR . . . .
H1C H 0.5468 0.6051 0.4822 0.094 Uiso 1 1 calc GR . . . .
C10 C 0.8743(3) 0.47400(12) 0.63710(18) 0.0649(6) Uani 1 1 d . . . . .
H10 H 0.9340 0.4304 0.6196 0.078 Uiso 1 1 calc R . . . .
C20 C 0.2602(3) 0.65890(13) 0.61194(15) 0.0610(5) Uani 1 1 d . . . . .
H20 H 0.2151 0.6145 0.5829 0.073 Uiso 1 1 calc R . . . .
C19 C 0.2625(2) 0.66312(13) 0.70656(15) 0.0580(5) Uani 1 1 d . . . . .
C14 C 0.9397(3) 0.88039(15) 0.59768(18) 0.0681(6) Uani 1 1 d . . . . .
H14A H 0.9266 0.8834 0.6616 0.102 Uiso 1 1 calc GR . . . .
H14B H 0.9515 0.9335 0.5738 0.102 Uiso 1 1 calc GR . . . .
H14C H 1.0317 0.8493 0.5864 0.102 Uiso 1 1 calc GR . . . .
C22 C 0.1931(4) 0.59602(19) 0.7630(2) 0.0952(10) Uani 1 1 d . . . . .
H22A H 0.2316 0.6010 0.8247 0.143 Uiso 1 1 calc GR . . . .
H22B H 0.2237 0.5449 0.7397 0.143 Uiso 1 1 calc GR . . . .
H22C H 0.0805 0.6001 0.7601 0.143 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 O2 1.4535(14) . ?
S1 O3 1.4595(14) . ?
S1 C15 1.7935(18) . ?
S1 C16 1.7924(17) . ?
N1 C7 1.4538(19) . ?
N1 C2 1.386(2) . ?
N1 C3 1.488(2) . ?
O1 C2 1.241(2) . ?
C7 C8 1.504(2) . ?
C7 C6 1.347(2) . ?
C8 C9 1.403(2) . ?
C8 C13 1.416(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.527(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C5 1.560(2) . ?
C5 C4 1.564(2) . ?
C5 C14 1.564(3) . ?
C16 C17 1.404(2) . ?
C16 C21 1.396(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.397(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.398(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.540(3) . ?
C2 C1 1.517(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.395(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.402(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.400(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C10 1.394(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.403(3) . ?
C19 C22 1.531(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
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
O2 S1 O3 117.76(9) . . ?
O2 S1 C15 110.25(8) . . ?
O2 S1 C16 107.73(9) . . ?
O3 S1 C15 105.17(9) . . ?
O3 S1 C16 106.54(8) . . ?
C16 S1 C15 109.11(7) . . ?
C7 N1 C3 113.20(14) . . ?
C2 N1 C7 125.33(15) . . ?
C2 N1 C3 118.44(14) . . ?
N1 C7 C8 118.92(13) . . ?
C6 C7 N1 119.05(14) . . ?
C6 C7 C8 121.30(13) . . ?
C9 C8 C7 121.09(15) . . ?
C9 C8 C13 118.40(15) . . ?
C13 C8 C7 120.41(14) . . ?
C7 C6 H6 117.0 . . ?
C7 C6 C5 126.03(14) . . ?
C5 C6 H6 117.0 . . ?
S1 C15 H15A 107.1 . . ?
S1 C15 H15B 107.1 . . ?
H15A C15 H15B 106.8 . . ?
C5 C15 S1 120.80(12) . . ?
C5 C15 H15A 107.1 . . ?
C5 C15 H15B 107.1 . . ?
C6 C5 C15 110.52(13) . . ?
C6 C5 C4 111.06(14) . . ?
C6 C5 C14 106.94(15) . . ?
C15 C5 C4 113.07(14) . . ?
C15 C5 C14 104.65(15) . . ?
C4 C5 C14 110.23(16) . . ?
C17 C16 S1 120.24(13) . . ?
C21 C16 S1 119.20(13) . . ?
C21 C16 C17 120.27(16) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.44(19) . . ?
C10 C9 H9 119.8 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.76(18) . . ?
C12 C13 H13 119.6 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.32(17) . . ?
C18 C17 H17 120.3 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 C5 110.99(14) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
N1 C2 C1 118.98(15) . . ?
O1 C2 N1 120.77(19) . . ?
O1 C2 C1 120.25(18) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.12(19) . . ?
C11 C12 H12 119.9 . . ?
C16 C21 H21 120.3 . . ?
C16 C21 C20 119.35(17) . . ?
C20 C21 H21 120.3 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.60(18) . . ?
C19 C18 H18 119.2 . . ?
N1 C3 C4 108.63(13) . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.77(17) . . ?
C10 C11 H11 120.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.46(19) . . ?
C11 C10 H10 119.8 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.51(18) . . ?
C19 C20 H20 119.2 . . ?
C18 C19 C20 117.96(18) . . ?
C18 C19 C22 120.6(2) . . ?
C20 C19 C22 121.4(2) . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 C15 C5 C6 -61.36(17) . . . . ?
S1 C15 C5 C4 63.85(18) . . . . ?
S1 C15 C5 C14 -176.16(14) . . . . ?
S1 C16 C17 C18 173.24(14) . . . . ?
S1 C16 C21 C20 -173.19(15) . . . . ?
O2 S1 C15 C5 -47.85(16) . . . . ?
O2 S1 C16 C17 176.22(13) . . . . ?
O2 S1 C16 C21 -9.92(16) . . . . ?
O3 S1 C15 C5 -175.77(13) . . . . ?
O3 S1 C16 C17 -56.54(16) . . . . ?
O3 S1 C16 C21 117.32(15) . . . . ?
N1 C7 C8 C9 28.1(2) . . . . ?
N1 C7 C8 C13 -155.70(15) . . . . ?
N1 C7 C6 C5 2.3(2) . . . . ?
C7 N1 C2 O1 174.23(17) . . . . ?
C7 N1 C2 C1 -5.4(3) . . . . ?
C7 N1 C3 C4 -59.20(19) . . . . ?
C7 C8 C9 C10 174.10(18) . . . . ?
C7 C8 C13 C12 -173.92(17) . . . . ?
C7 C6 C5 C15 126.29(17) . . . . ?
C7 C6 C5 C4 0.0(2) . . . . ?
C7 C6 C5 C14 -120.36(19) . . . . ?
C8 C7 C6 C5 172.37(15) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C13 C12 C11 -0.8(3) . . . . ?
C6 C7 C8 C9 -141.97(17) . . . . ?
C6 C7 C8 C13 34.2(2) . . . . ?
C6 C5 C4 C3 -31.0(2) . . . . ?
C15 S1 C16 C17 56.53(15) . . . . ?
C15 S1 C16 C21 -129.62(14) . . . . ?
C15 C5 C4 C3 -155.95(15) . . . . ?
C5 C4 C3 N1 60.3(2) . . . . ?
C16 S1 C15 C5 70.27(14) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C16 C21 C20 C19 -0.3(3) . . . . ?
C9 C8 C13 C12 2.4(3) . . . . ?
C13 C8 C9 C10 -2.2(3) . . . . ?
C13 C12 C11 C10 -1.1(3) . . . . ?
C17 C16 C21 C20 0.7(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C17 C18 C19 C22 179.8(2) . . . . ?
C2 N1 C7 C8 58.1(2) . . . . ?
C2 N1 C7 C6 -131.56(17) . . . . ?
C2 N1 C3 C4 102.16(18) . . . . ?
C12 C11 C10 C9 1.3(3) . . . . ?
C21 C16 C17 C18 -0.5(3) . . . . ?
C21 C20 C19 C18 -0.2(3) . . . . ?
C21 C20 C19 C22 -179.6(2) . . . . ?
C3 N1 C7 C8 -142.00(15) . . . . ?
C3 N1 C7 C6 28.3(2) . . . . ?
C3 N1 C2 O1 15.3(3) . . . . ?
C3 N1 C2 C1 -164.31(17) . . . . ?
C14 C5 C4 C3 87.30(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
