# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_ga_200708d_a
_database_code_depnum_ccdc_archive 'CCDC 2123780'
loop_
_audit_author_name
_audit_author_address
'Jun Zhang'
;Taizhou unversity
China
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 N4 O2 S'
_chemical_formula_weight         354.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4138(5)
_cell_length_b                   5.4915(2)
_cell_length_c                   12.8252(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.112(2)
_cell_angle_gamma                90
_cell_volume                     870.82(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9382
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      58.07

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.185
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11496
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.109
_diffrn_reflns_theta_max         57.494
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3579
_reflns_number_gt                3450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.971

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+0.1704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1442 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.032(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3579
_refine_ls_number_parameters     263
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.63722(4) 0.24829(11) 0.40195(4) 0.02394(16) Uani 1 1 d . . . . .
O1 O 0.73140(15) 0.1486(4) 0.36067(14) 0.0352(4) Uani 1 1 d . . . . .
O2 O 0.54130(16) 0.0988(4) 0.39798(15) 0.0377(5) Uani 1 1 d . . . . .
N1 N 0.4031(2) 0.6476(5) -0.0036(2) 0.0486(7) Uani 1 1 d . . . . .
N2 N 0.77621(19) 0.6808(5) 0.51318(18) 0.0385(6) Uani 1 1 d . . . . .
N3 N 0.86472(19) 0.7835(4) 0.51780(18) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.9404(2) 0.8972(6) 0.5176(3) 0.0600(8) Uani 1 1 d . . . . .
C1 C 0.66951(19) 0.3194(5) 0.53701(17) 0.0260(5) Uani 1 1 d . . . . .
H1A H 0.612040 0.427157 0.559606 0.031 Uiso 1 1 calc R U . . .
H1B H 0.667031 0.166392 0.577563 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7779(2) 0.4409(5) 0.56668(19) 0.0309(6) Uani 1 1 d . . . . .
H2 H 0.836902 0.338530 0.541341 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6010(2) 0.5280(5) 0.33844(18) 0.0279(5) Uani 1 1 d . . . . .
H3A H 0.548218 0.615565 0.378186 0.033 Uiso 1 1 calc R U . . .
H3B H 0.665998 0.631828 0.336521 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5515(2) 0.4804(5) 0.22688(19) 0.0340(6) Uani 1 1 d . . . . .
H4A H 0.606057 0.404714 0.185288 0.041 Uiso 1 1 calc R U . . .
H4B H 0.489705 0.366868 0.228219 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5131(2) 0.7212(6) 0.1767(2) 0.0402(6) Uani 1 1 d . . . . .
H5A H 0.466814 0.807014 0.223844 0.048 Uiso 1 1 calc R U . . .
H5B H 0.576512 0.825728 0.167391 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4516(2) 0.6822(5) 0.0742(2) 0.0381(7) Uani 1 1 d . . . . .
C7 C 0.7957(2) 0.4658(5) 0.68446(19) 0.0308(6) Uani 1 1 d . . . . .
C10 C 0.8273(2) 0.5033(5) 0.90424(18) 0.0281(5) Uani 1 1 d . . . . .
C8 C 0.8747(6) 0.3335(14) 0.7394(5) 0.0371(14) Uani 0.751(19) 1 d . U P A 1
H8 H 0.919001 0.226926 0.703448 0.045 Uiso 0.751(19) 1 calc R U P A 1
C9 C 0.8907(6) 0.3539(16) 0.8479(6) 0.0360(15) Uani 0.751(19) 1 d . U P A 1
H9 H 0.946948 0.262355 0.884417 0.043 Uiso 0.751(19) 1 calc R U P A 1
C11 C 0.7442(7) 0.6348(14) 0.8461(4) 0.0382(14) Uani 0.751(19) 1 d . U P A 1
H11 H 0.698149 0.737599 0.881860 0.046 Uiso 0.751(19) 1 calc R U P A 1
C12 C 0.7286(7) 0.6165(14) 0.7382(4) 0.0417(15) Uani 0.751(19) 1 d . U P A 1
H12 H 0.672402 0.706386 0.700639 0.050 Uiso 0.751(19) 1 calc R U P A 1
C8' C 0.8390(19) 0.277(4) 0.7447(15) 0.037(4) Uani 0.249(19) 1 d . U P A 2
H8' H 0.859032 0.132030 0.711120 0.045 Uiso 0.249(19) 1 calc R U P A 2
C9' C 0.855(2) 0.292(4) 0.8532(14) 0.030(4) Uani 0.249(19) 1 d . U P A 2
H9' H 0.883967 0.156906 0.892478 0.036 Uiso 0.249(19) 1 calc R U P A 2
C11' C 0.792(2) 0.695(3) 0.8470(11) 0.032(4) Uani 0.249(19) 1 d . U P A 2
H11' H 0.777331 0.843731 0.880785 0.039 Uiso 0.249(19) 1 calc R U P A 2
C12' C 0.776(2) 0.679(3) 0.7395(12) 0.038(4) Uani 0.249(19) 1 d . U P A 2
H12' H 0.751002 0.818938 0.701046 0.046 Uiso 0.249(19) 1 calc R U P A 2
C13 C 0.84457(19) 0.5233(5) 1.02061(18) 0.0284(5) Uani 1 1 d . . . . .
C14 C 0.9001(3) 0.3436(6) 1.0791(2) 0.0413(7) Uani 1 1 d . . . . .
H14 H 0.927705 0.206974 1.044661 0.050 Uiso 1 1 calc R U . . .
C15 C 0.9159(3) 0.3609(7) 1.1875(2) 0.0478(8) Uani 1 1 d . . . . .
H15 H 0.954223 0.236255 1.226433 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8766(2) 0.5559(7) 1.2386(2) 0.0428(7) Uani 1 1 d . . . . .
H16 H 0.887030 0.566250 1.312729 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8220(2) 0.7363(8) 1.1819(2) 0.0432(6) Uani 1 1 d . . . . .
H17 H 0.794968 0.872581 1.217002 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8061(2) 0.7212(7) 1.0731(2) 0.0368(6) Uani 1 1 d . . . . .
H18 H 0.768461 0.847583 1.034595 0.044 Uiso 1 1 calc R U . . .


_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 O1 1.4343(19) . ?
S1 O2 1.443(2) . ?
S1 C3 1.778(3) . ?
S1 C1 1.786(2) . ?
N1 C6 1.135(4) . ?
N2 N3 1.232(3) . ?
N2 C2 1.485(4) . ?
N3 N4 1.128(3) . ?
C1 C2 1.520(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.513(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.528(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.475(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.365(6) . ?
C7 C8' 1.37(2) . ?
C7 C12 1.398(6) . ?
C7 C12' 1.399(17) . ?
C10 C11' 1.334(14) . ?
C10 C9 1.384(7) . ?
C10 C9' 1.391(19) . ?
C10 C11 1.416(6) . ?
C10 C13 1.493(3) . ?
C8 C9 1.392(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C8' C9' 1.39(3) . ?
C8' H8' 0.9500 . ?
C9' H9' 0.9500 . ?
C11' C12' 1.38(2) . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
C13 C14 1.385(4) . ?
C13 C18 1.385(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

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
O1 S1 O2 117.83(13) . . ?
O1 S1 C3 109.99(12) . . ?
O2 S1 C3 107.53(12) . . ?
O1 S1 C1 108.75(11) . . ?
O2 S1 C1 105.76(11) . . ?
C3 S1 C1 106.34(12) . . ?
N3 N2 C2 114.1(2) . . ?
N4 N3 N2 173.1(3) . . ?
C2 C1 S1 117.13(16) . . ?
C2 C1 H1A 108.0 . . ?
S1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
S1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
N2 C2 C7 112.1(2) . . ?
N2 C2 C1 107.3(2) . . ?
C7 C2 C1 109.7(2) . . ?
N2 C2 H2 109.2 . . ?
C7 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C4 C3 S1 110.20(18) . . ?
C4 C3 H3A 109.6 . . ?
S1 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
S1 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 109.3(2) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C6 C5 C4 111.5(3) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N1 C6 C5 178.4(3) . . ?
C8 C7 C12 119.5(4) . . ?
C8' C7 C12' 115.1(10) . . ?
C8 C7 C2 120.1(3) . . ?
C8' C7 C2 120.6(9) . . ?
C12 C7 C2 120.4(3) . . ?
C12' C7 C2 124.2(6) . . ?
C11' C10 C9' 118.8(10) . . ?
C9 C10 C11 116.6(4) . . ?
C11' C10 C13 120.2(7) . . ?
C9 C10 C13 121.9(4) . . ?
C9' C10 C13 120.9(8) . . ?
C11 C10 C13 121.5(3) . . ?
C7 C8 C9 120.3(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C7 C8' C9' 122.2(17) . . ?
C7 C8' H8' 118.9 . . ?
C9' C8' H8' 118.9 . . ?
C8' C9' C10 120.1(16) . . ?
C8' C9' H9' 120.0 . . ?
C10 C9' H9' 120.0 . . ?
C10 C11' C12' 120.7(12) . . ?
C10 C11' H11' 119.6 . . ?
C12' C11' H11' 119.6 . . ?
C11' C12' C7 122.8(12) . . ?
C11' C12' H12' 118.6 . . ?
C7 C12' H12' 118.6 . . ?
C14 C13 C18 118.2(2) . . ?
C14 C13 C10 120.6(2) . . ?
C18 C13 C10 121.2(2) . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.6(3) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?

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
O1 S1 C1 C2 42.7(2) . . . . ?
O2 S1 C1 C2 170.16(19) . . . . ?
C3 S1 C1 C2 -75.7(2) . . . . ?
N3 N2 C2 C7 69.8(3) . . . . ?
N3 N2 C2 C1 -169.8(2) . . . . ?
S1 C1 C2 N2 63.2(2) . . . . ?
S1 C1 C2 C7 -174.80(19) . . . . ?
O1 S1 C3 C4 73.1(2) . . . . ?
O2 S1 C3 C4 -56.4(2) . . . . ?
C1 S1 C3 C4 -169.28(18) . . . . ?
S1 C3 C4 C5 175.7(2) . . . . ?
C3 C4 C5 C6 -172.4(2) . . . . ?
N2 C2 C7 C8 -128.8(5) . . . . ?
C1 C2 C7 C8 112.1(5) . . . . ?
N2 C2 C7 C8' -155.7(12) . . . . ?
C1 C2 C7 C8' 85.2(13) . . . . ?
N2 C2 C7 C12 53.8(6) . . . . ?
C1 C2 C7 C12 -65.3(6) . . . . ?
N2 C2 C7 C12' 20.6(15) . . . . ?
C1 C2 C7 C12' -98.5(14) . . . . ?
C12 C7 C8 C9 -2.0(8) . . . . ?
C2 C7 C8 C9 -179.4(4) . . . . ?
C11 C10 C9 C8 0.3(8) . . . . ?
C13 C10 C9 C8 179.7(4) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C13 C10 C11 C12 179.7(4) . . . . ?
C10 C11 C12 C7 0.0(9) . . . . ?
C8 C7 C12 C11 1.4(8) . . . . ?
C2 C7 C12 C11 178.8(4) . . . . ?
C12' C7 C8' C9' 5(2) . . . . ?
C2 C7 C8' C9' -178.8(11) . . . . ?
C7 C8' C9' C10 -1(2) . . . . ?
C11' C10 C9' C8' -4(2) . . . . ?
C13 C10 C9' C8' -179.3(11) . . . . ?
C9' C10 C11' C12' 4(2) . . . . ?
C13 C10 C11' C12' 179.6(11) . . . . ?
C10 C11' C12' C7 0(2) . . . . ?
C8' C7 C12' C11' -4(2) . . . . ?
C2 C7 C12' C11' 179.1(11) . . . . ?
C11' C10 C13 C14 -167.7(14) . . . . ?
C9 C10 C13 C14 -20.0(6) . . . . ?
C9' C10 C13 C14 7.9(14) . . . . ?
C11 C10 C13 C14 159.3(6) . . . . ?
C11' C10 C13 C18 12.2(14) . . . . ?
C9 C10 C13 C18 159.8(5) . . . . ?
C9' C10 C13 C18 -172.3(13) . . . . ?
C11 C10 C13 C18 -20.9(6) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C10 C13 C14 C15 -179.6(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
C10 C13 C18 C17 179.5(3) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.042

