# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_lw_jp_cpz_fum_2_1_2ndxxtal_c2c_a
_database_code_depnum_ccdc_archive 'CCDC 2425375'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Guelph
Canada
;
_audit_update_record             
;
2025-02-19 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C17 H20 Cl N2 S, C2 H2 O2'
_chemical_formula_sum            'C19 H22 Cl2 N2 O2 S'
_chemical_formula_weight         413.34
_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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.9241(10)
_cell_length_b                   7.5422(3)
_cell_length_c                   21.1043(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.9090(10)
_cell_angle_gamma                90
_cell_volume                     4100.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.408
_cell_measurement_theta_min      2.911
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9526.
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    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                3196
_reflns_number_total             3774
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00262(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.052
_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)+(0.0248P)²+5.1122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0715
_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:
 C14(H14A,H14B), C15(H15A,H15B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C11(H11), C9(H9), C8(H8), C3(H3), C5(H5), C4(H4), C19(H19)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_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
Cl2 Cl 0.28159(2) 0.89525(6) 0.43098(2) 0.03071(12) Uani 1 1 d . . . . .
S1 S 0.40753(2) -0.04275(6) 0.65404(2) 0.02895(12) Uani 1 1 d . . . . .
Cl1 Cl 0.55691(2) 0.59639(7) 0.66474(3) 0.04244(15) Uani 1 1 d . . . . .
N1 N 0.37861(5) 0.33338(17) 0.65513(6) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.30592(5) 0.49531(19) 0.44684(7) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.38754(6) 1.0516(2) 0.46058(9) 0.0550(5) Uani 1 1 d . . . . .
O2 O 0.42513(6) 0.79235(19) 0.49372(9) 0.0558(4) Uani 1 1 d . . . . .
C1 C 0.35851(6) 0.2278(2) 0.69737(7) 0.0197(3) Uani 1 1 d . . . . .
C12 C 0.43153(6) 0.3084(2) 0.65823(7) 0.0191(3) Uani 1 1 d . . . . .
C14 C 0.35366(6) 0.5565(2) 0.56485(8) 0.0231(4) Uani 1 1 d . . . . .
H14A H 0.339895 0.678333 0.554873 0.028 Uiso 1 1 calc R U . . .
H14B H 0.389144 0.553726 0.560017 0.028 Uiso 1 1 calc R U . . .
C15 C 0.31936(6) 0.4278(2) 0.51651(8) 0.0215(3) Uani 1 1 d . . . . .
H15A H 0.337486 0.312577 0.519248 0.026 Uiso 1 1 calc R U . . .
H15B H 0.287038 0.407964 0.528871 0.026 Uiso 1 1 calc R U . . .
C6 C 0.37070(6) 0.0469(2) 0.70310(8) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.32667(6) 0.2955(2) 0.73316(8) 0.0242(4) Uani 1 1 d . . . . .
H2A H 0.318394 0.418210 0.730544 0.029 Uiso 1 1 calc R U . . .
C13 C 0.35572(6) 0.5083(2) 0.63555(8) 0.0213(3) Uani 1 1 d . . . . .
H13A H 0.376360 0.598765 0.666052 0.026 Uiso 1 1 calc R U . . .
H13B H 0.320080 0.510236 0.639851 0.026 Uiso 1 1 calc R U . . .
C7 C 0.45065(6) 0.1359(2) 0.65912(8) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.46509(6) 0.4500(2) 0.66070(8) 0.0225(4) Uani 1 1 d . . . . .
H11 H 0.453398 0.568492 0.661845 0.027 Uiso 1 1 calc R U . . .
C9 C 0.53497(6) 0.2466(2) 0.66175(8) 0.0276(4) Uani 1 1 d . . . . .
H9 H 0.569840 0.226972 0.661819 0.033 Uiso 1 1 calc R U . . .
C8 C 0.50204(7) 0.1058(2) 0.66191(8) 0.0270(4) Uani 1 1 d . . . . .
H8 H 0.514726 -0.012222 0.663945 0.032 Uiso 1 1 calc R U . . .
C3 C 0.30694(7) 0.1850(2) 0.77260(9) 0.0296(4) Uani 1 1 d . . . . .
H3 H 0.284457 0.232171 0.795703 0.036 Uiso 1 1 calc R U . . .
C10 C 0.51576(6) 0.4160(2) 0.66148(8) 0.0257(4) Uani 1 1 d . . . . .
C5 C 0.35219(7) -0.0611(2) 0.74444(8) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.361905 -0.182572 0.749326 0.034 Uiso 1 1 calc R U . . .
C18 C 0.42819(8) 0.9471(2) 0.48244(9) 0.0332(4) Uani 1 1 d . . . . .
C4 C 0.31966(7) 0.0069(3) 0.77860(9) 0.0320(4) Uani 1 1 d . . . . .
H4 H 0.306227 -0.068031 0.805873 0.038 Uiso 1 1 calc R U . . .
C16 C 0.34936(7) 0.4752(3) 0.41719(9) 0.0328(4) Uani 1 1 d . . . . .
H16A H 0.380202 0.535911 0.445027 0.049 Uiso 1 1 calc R U . . .
H16B H 0.339449 0.527458 0.372750 0.049 Uiso 1 1 calc R U . . .
H16C H 0.357083 0.349033 0.414234 0.049 Uiso 1 1 calc R U . . .
C19 C 0.47784(7) 1.0413(2) 0.49171(9) 0.0339(4) Uani 1 1 d . . . . .
H19 H 0.477415 1.166060 0.485358 0.041 Uiso 1 1 calc R U . . .
C17 C 0.25768(7) 0.4103(3) 0.40487(9) 0.0360(5) Uani 1 1 d . . . . .
H17A H 0.262830 0.281767 0.404047 0.054 Uiso 1 1 calc R U . . .
H17B H 0.249505 0.457261 0.359706 0.054 Uiso 1 1 calc R U . . .
H17C H 0.228925 0.435798 0.423205 0.054 Uiso 1 1 calc R U . . .
H2 H 0.3001(7) 0.614(3) 0.4483(9) 0.024(5) Uiso 1 1 d . . . . .
H1 H 0.3589(10) 0.993(4) 0.4540(12) 0.067(8) Uiso 1 1 d . . . . .


_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 1.7635(17) . ?
S1 C7 1.7615(17) . ?
Cl1 C10 1.7436(17) . ?
N1 C1 1.415(2) . ?
N1 C12 1.420(2) . ?
N1 C13 1.464(2) . ?
N2 C15 1.497(2) . ?
N2 C16 1.486(2) . ?
N2 C17 1.488(2) . ?
N2 H2 0.908(19) . ?
O1 C18 1.318(2) . ?
O1 H1 0.86(3) . ?
O2 C18 1.199(2) . ?
C1 C6 1.401(2) . ?
C1 C2 1.394(2) . ?
C12 C7 1.397(2) . ?
C12 C11 1.390(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(2) . ?
C14 C13 1.521(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C6 C5 1.388(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.388(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7 C8 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(3) . ?
C9 C10 1.378(2) . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(3) . ?
C18 C19 1.476(3) . ?
C4 H4 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C19 1.301(4) 5_676 ?
C19 H19 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C7 S1 C6 98.30(8) . . ?
C1 N1 C12 117.32(13) . . ?
C1 N1 C13 118.57(13) . . ?
C12 N1 C13 117.83(13) . . ?
C15 N2 H2 107.2(11) . . ?
C16 N2 C15 112.56(13) . . ?
C16 N2 C17 111.29(14) . . ?
C16 N2 H2 106.2(11) . . ?
C17 N2 C15 110.97(13) . . ?
C17 N2 H2 108.4(11) . . ?
C18 O1 H1 111.1(18) . . ?
C6 C1 N1 118.67(14) . . ?
C2 C1 N1 122.95(15) . . ?
C2 C1 C6 118.38(15) . . ?
C7 C12 N1 119.01(14) . . ?
C11 C12 N1 122.17(14) . . ?
C11 C12 C7 118.82(14) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C15 C14 C13 110.44(13) . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
N2 C15 C14 111.70(13) . . ?
N2 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C1 C6 S1 118.71(12) . . ?
C5 C6 S1 120.67(13) . . ?
C5 C6 C1 120.55(16) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.55(16) . . ?
C3 C2 H2A 119.7 . . ?
N1 C13 C14 112.62(13) . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C12 C7 S1 118.53(12) . . ?
C8 C7 S1 120.62(13) . . ?
C8 C7 C12 120.81(15) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.05(15) . . ?
C10 C11 H11 120.5 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.12(15) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.43(16) . . ?
C9 C8 H8 119.8 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.68(17) . . ?
C4 C3 H3 119.7 . . ?
C11 C10 Cl1 117.95(13) . . ?
C9 C10 Cl1 119.34(13) . . ?
C9 C10 C11 122.68(16) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.47(17) . . ?
C4 C5 H5 119.8 . . ?
O1 C18 C19 112.74(16) . . ?
O2 C18 O1 123.60(18) . . ?
O2 C18 C19 123.66(19) . . ?
C3 C4 C5 119.30(16) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C19 H19 119.0 . . ?
C19 C19 C18 122.0(2) 5_676 . ?
C19 C19 H19 119.0 5_676 . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 C5 C4 -174.51(14) . . . . ?
S1 C7 C8 C9 175.97(13) . . . . ?
N1 C1 C6 S1 -3.4(2) . . . . ?
N1 C1 C6 C5 179.42(15) . . . . ?
N1 C1 C2 C3 178.35(15) . . . . ?
N1 C12 C7 S1 1.7(2) . . . . ?
N1 C12 C7 C8 179.79(14) . . . . ?
N1 C12 C11 C10 -177.91(14) . . . . ?
O1 C18 C19 C19 -174.9(2) . . . 5_676 ?
O2 C18 C19 C19 5.3(4) . . . 5_676 ?
C1 N1 C12 C7 45.1(2) . . . . ?
C1 N1 C12 C11 -134.57(16) . . . . ?
C1 N1 C13 C14 -144.15(14) . . . . ?
C1 C6 C5 C4 2.6(3) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C12 N1 C1 C6 -44.1(2) . . . . ?
C12 N1 C1 C2 136.56(15) . . . . ?
C12 N1 C13 C14 64.39(18) . . . . ?
C12 C7 C8 C9 -2.1(2) . . . . ?
C12 C11 C10 Cl1 -179.89(12) . . . . ?
C12 C11 C10 C9 -1.8(3) . . . . ?
C15 C14 C13 N1 62.59(17) . . . . ?
C6 S1 C7 C12 -37.91(14) . . . . ?
C6 S1 C7 C8 144.02(14) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
C6 C5 C4 C3 -1.8(3) . . . . ?
C2 C1 C6 S1 176.02(12) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C13 N1 C1 C6 164.33(14) . . . . ?
C13 N1 C1 C2 -15.1(2) . . . . ?
C13 N1 C12 C7 -163.04(14) . . . . ?
C13 N1 C12 C11 17.3(2) . . . . ?
C13 C14 C15 N2 166.00(13) . . . . ?
C7 S1 C6 C1 38.87(14) . . . . ?
C7 S1 C6 C5 -143.94(14) . . . . ?
C7 C12 C11 C10 2.4(2) . . . . ?
C11 C12 C7 S1 -178.55(12) . . . . ?
C11 C12 C7 C8 -0.5(2) . . . . ?
C8 C9 C10 Cl1 177.36(13) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C10 C9 C8 C7 2.6(2) . . . . ?
C16 N2 C15 C14 76.99(17) . . . . ?
C17 N2 C15 C14 -157.55(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lw_jp_cpz_succ_2_1_c2_c_a
_database_code_depnum_ccdc_archive 'CCDC 2425376'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Guelph
Canada
;
_audit_update_record             
;
2025-02-19 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H20 Cl N2 S, Cl, C2 H3 O2'
_chemical_formula_sum            'C19 H23 Cl2 N2 O2 S'
_chemical_formula_weight         414.35
_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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.8901(13)
_cell_length_b                   7.5402(4)
_cell_length_c                   21.1999(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.365(2)
_cell_angle_gamma                90
_cell_volume                     4124.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.528
_cell_measurement_theta_min      3.062
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0595 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.9394.
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    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.243
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                4292
_reflns_number_total             4747
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00473(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+3.8775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0765
_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:
 C14(H14A,H14B), C13(H13A,H13B), C15(H15A,H15B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C11(H11), C8(H8), C9(H9), C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_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
Cl1 Cl 0.44155(2) 0.41265(5) 0.33187(2) 0.03890(11) Uani 1 1 d . . . . .
S1 S 0.59303(2) 1.04952(4) 0.34636(2) 0.02821(9) Uani 1 1 d . . . . .
N1 N 0.62153(4) 0.67281(13) 0.34616(5) 0.0192(2) Uani 1 1 d . . . . .
N2 N 0.69347(4) 0.50455(15) 0.55277(5) 0.0227(2) Uani 1 1 d . . . . .
H2 H 0.6994(6) 0.388(2) 0.5505(8) 0.034(4) Uiso 1 1 d . . . . .
C14 C 0.64516(5) 0.44780(17) 0.43560(6) 0.0228(2) Uani 1 1 d . . . . .
H14A H 0.609621 0.452441 0.440423 0.027 Uiso 1 1 calc R U . . .
H14B H 0.658323 0.325242 0.445217 0.027 Uiso 1 1 calc R U . . .
C6 C 0.63042(5) 0.95840(16) 0.29801(6) 0.0218(2) Uani 1 1 d . . . . .
C2 C 0.67425(5) 0.70716(17) 0.26840(6) 0.0238(3) Uani 1 1 d . . . . .
H2A H 0.682343 0.584257 0.271257 0.029 Uiso 1 1 calc R U . . .
C12 C 0.56850(4) 0.69877(16) 0.34215(5) 0.0187(2) Uani 1 1 d . . . . .
C7 C 0.54940(5) 0.87187(16) 0.34038(6) 0.0213(2) Uani 1 1 d . . . . .
C13 C 0.64390(5) 0.49676(16) 0.36543(6) 0.0214(2) Uani 1 1 d . . . . .
H13A H 0.679650 0.493996 0.361284 0.026 Uiso 1 1 calc R U . . .
H13B H 0.623311 0.407060 0.334941 0.026 Uiso 1 1 calc R U . . .
C11 C 0.53443(5) 0.55724(17) 0.33918(6) 0.0218(2) Uani 1 1 d . . . . .
H11 H 0.546111 0.438403 0.338950 0.026 Uiso 1 1 calc R U . . .
C8 C 0.49749(5) 0.90294(18) 0.33563(6) 0.0259(3) Uani 1 1 d . . . . .
H8 H 0.484870 1.021219 0.332605 0.031 Uiso 1 1 calc R U . . .
C9 C 0.46396(5) 0.76283(19) 0.33527(6) 0.0266(3) Uani 1 1 d . . . . .
H9 H 0.428865 0.783283 0.334168 0.032 Uiso 1 1 calc R U . . .
C10 C 0.48323(5) 0.59276(18) 0.33656(6) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.69433(5) 0.81684(19) 0.22882(6) 0.0287(3) Uani 1 1 d . . . . .
H3 H 0.716792 0.768603 0.205761 0.034 Uiso 1 1 calc R U . . .
C5 C 0.64948(5) 1.06563(18) 0.25676(6) 0.0284(3) Uani 1 1 d . . . . .
H5 H 0.640214 1.187489 0.251960 0.034 Uiso 1 1 calc R U . . .
C16 C 0.74099(6) 0.5920(2) 0.59457(7) 0.0360(3) Uani 1 1 d . . . . .
H16A H 0.770093 0.568590 0.576467 0.054 Uiso 1 1 calc R U . . .
H16B H 0.748968 0.544929 0.639391 0.054 Uiso 1 1 calc R U . . .
H16C H 0.735184 0.720240 0.595361 0.054 Uiso 1 1 calc R U . . .
C4 C 0.68196(6) 0.9955(2) 0.22261(7) 0.0314(3) Uani 1 1 d . . . . .
H4 H 0.695608 1.069339 0.195198 0.038 Uiso 1 1 calc R U . . .
C17 C 0.64966(6) 0.5194(2) 0.58249(7) 0.0327(3) Uani 1 1 d . . . . .
H17A H 0.641265 0.644748 0.586132 0.049 Uiso 1 1 calc R U . . .
H17B H 0.659594 0.465375 0.626308 0.049 Uiso 1 1 calc R U . . .
H17C H 0.619291 0.457784 0.554587 0.049 Uiso 1 1 calc R U . . .
C1 C 0.64219(4) 0.77695(16) 0.30401(5) 0.0193(2) Uani 1 1 d . . . . .
C15 C 0.67985(5) 0.57515(16) 0.48393(6) 0.0214(2) Uani 1 1 d . . . . .
H15A H 0.712040 0.595470 0.471064 0.026 Uiso 1 1 calc R U . . .
H15B H 0.661926 0.690483 0.482215 0.026 Uiso 1 1 calc R U . . .
Cl2 Cl 0.72031(2) 0.10808(4) 0.57041(2) 0.03089(10) Uani 1 1 d . . . . .
O1 O 0.57512(5) 0.19713(15) 0.50510(7) 0.0548(4) Uani 1 1 d . . . . .
O2 O 0.61474(5) -0.05347(16) 0.54511(8) 0.0536(4) Uani 1 1 d . . . . .
H2B H 0.6407(9) 0.007(3) 0.5506(11) 0.066(7) Uiso 1 1 d . . . . .
C18 C 0.57311(6) 0.04454(18) 0.51984(7) 0.0309(3) Uani 1 1 d . . . . .
C19 C 0.52379(5) -0.05807(18) 0.51103(7) 0.0293(3) Uani 1 1 d . . . . .
H19A H 0.524259 -0.115655 0.553156 0.035 Uiso 1 1 calc R U . . .
H19B H 0.521873 -0.152623 0.478024 0.035 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
Cl1 C10 1.7458(13) . ?
S1 C6 1.7648(13) . ?
S1 C7 1.7615(13) . ?
N1 C12 1.4180(15) . ?
N1 C13 1.4670(15) . ?
N1 C1 1.4153(15) . ?
N2 H2 0.897(18) . ?
N2 C16 1.4883(17) . ?
N2 C17 1.4883(17) . ?
N2 C15 1.4987(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.5238(17) . ?
C14 C15 1.5177(17) . ?
C6 C5 1.3905(18) . ?
C6 C1 1.4021(17) . ?
C2 H2A 0.9500 . ?
C2 C3 1.3910(18) . ?
C2 C1 1.3988(17) . ?
C12 C7 1.3993(17) . ?
C12 C11 1.3963(17) . ?
C7 C8 1.3908(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3882(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3875(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3804(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O1 C18 1.1975(18) . ?
O2 H2B 0.81(2) . ?
O2 C18 1.3222(18) . ?
C18 C19 1.5008(19) . ?
C19 C19 1.512(3) 5_656 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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
C7 S1 C6 97.99(6) . . ?
C12 N1 C13 117.90(9) . . ?
C1 N1 C12 116.91(9) . . ?
C1 N1 C13 118.35(10) . . ?
C16 N2 H2 109.4(11) . . ?
C16 N2 C15 110.82(10) . . ?
C17 N2 H2 105.6(11) . . ?
C17 N2 C16 111.33(11) . . ?
C17 N2 C15 112.34(10) . . ?
C15 N2 H2 107.1(11) . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C15 C14 C13 110.25(10) . . ?
C5 C6 S1 120.68(10) . . ?
C5 C6 C1 120.71(12) . . ?
C1 C6 S1 118.57(9) . . ?
C3 C2 H2A 119.8 . . ?
C3 C2 C1 120.33(12) . . ?
C1 C2 H2A 119.8 . . ?
C7 C12 N1 119.06(10) . . ?
C11 C12 N1 122.22(11) . . ?
C11 C12 C7 118.72(11) . . ?
C12 C7 S1 118.39(9) . . ?
C8 C7 S1 120.77(10) . . ?
C8 C7 C12 120.82(11) . . ?
N1 C13 C14 112.69(10) . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.02(12) . . ?
C10 C11 H11 120.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.64(12) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.87(11) . . ?
C10 C9 H9 121.1 . . ?
C11 C10 Cl1 117.76(10) . . ?
C9 C10 Cl1 119.35(10) . . ?
C9 C10 C11 122.85(12) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.80(12) . . ?
C4 C3 H3 119.6 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.30(13) . . ?
C4 C5 H5 119.8 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C4 C5 119.40(12) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C1 N1 118.68(11) . . ?
C2 C1 N1 122.90(11) . . ?
C2 C1 C6 118.41(11) . . ?
N2 C15 C14 111.57(10) . . ?
N2 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C18 O2 H2B 109.9(17) . . ?
O1 C18 O2 123.19(14) . . ?
O1 C18 C19 124.47(14) . . ?
O2 C18 C19 112.33(12) . . ?
C18 C19 C19 112.40(14) . 5_656 ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C19 C19 H19A 109.1 5_656 . ?
C19 C19 H19B 109.1 5_656 . ?
H19A C19 H19B 107.9 . . ?

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 C5 C4 175.26(10) . . . . ?
S1 C6 C1 N1 3.02(15) . . . . ?
S1 C6 C1 C2 -176.47(9) . . . . ?
S1 C7 C8 C9 -175.75(10) . . . . ?
N1 C12 C7 S1 -2.36(15) . . . . ?
N1 C12 C7 C8 179.19(11) . . . . ?
N1 C12 C11 C10 178.81(11) . . . . ?
C6 S1 C7 C12 38.85(10) . . . . ?
C6 S1 C7 C8 -142.70(10) . . . . ?
C6 C5 C4 C3 1.4(2) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C12 N1 C13 C14 -65.11(13) . . . . ?
C12 N1 C1 C6 44.82(15) . . . . ?
C12 N1 C1 C2 -135.72(12) . . . . ?
C12 C7 C8 C9 2.66(18) . . . . ?
C12 C11 C10 Cl1 179.23(9) . . . . ?
C12 C11 C10 C9 1.50(19) . . . . ?
C7 S1 C6 C5 143.20(11) . . . . ?
C7 S1 C6 C1 -39.27(11) . . . . ?
C7 C12 C11 C10 -1.92(17) . . . . ?
C7 C8 C9 C10 -3.05(18) . . . . ?
C13 N1 C12 C7 164.06(10) . . . . ?
C13 N1 C12 C11 -16.67(16) . . . . ?
C13 N1 C1 C6 -164.71(10) . . . . ?
C13 N1 C1 C2 14.75(16) . . . . ?
C13 C14 C15 N2 -164.71(10) . . . . ?
C11 C12 C7 S1 178.34(9) . . . . ?
C11 C12 C7 C8 -0.11(17) . . . . ?
C8 C9 C10 Cl1 -176.71(10) . . . . ?
C8 C9 C10 C11 0.99(19) . . . . ?
C3 C2 C1 N1 -178.60(11) . . . . ?
C3 C2 C1 C6 0.86(17) . . . . ?
C5 C6 C1 N1 -179.46(11) . . . . ?
C5 C6 C1 C2 1.06(17) . . . . ?
C16 N2 C15 C14 159.27(11) . . . . ?
C17 N2 C15 C14 -75.48(13) . . . . ?
C1 N1 C12 C7 -45.34(15) . . . . ?
C1 N1 C12 C11 133.94(12) . . . . ?
C1 N1 C13 C14 144.71(10) . . . . ?
C1 C6 C5 C4 -2.22(19) . . . . ?
C1 C2 C3 C4 -1.66(19) . . . . ?
C15 C14 C13 N1 -63.05(13) . . . . ?
O1 C18 C19 C19 -7.0(2) . . . 5_656 ?
O2 C18 C19 C19 173.93(15) . . . 5_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
