# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
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data_lyj_0m
_database_code_depnum_ccdc_archive 'CCDC 2430545'
_audit_update_record             
;
2025-03-11 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-03
_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        ?
_chemical_formula_moiety         'C24 H23 N O4 S3 Se'
_chemical_formula_sum            'C24 H23 N O4 S3 Se'
_chemical_formula_weight         564.57
_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'
Se Se -0.0929 2.2259 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3353(5)
_cell_length_b                   12.5099(8)
_cell_length_c                   12.6251(8)
_cell_angle_alpha                114.330(2)
_cell_angle_beta                 91.596(2)
_cell_angle_gamma                92.594(2)
_cell_volume                     1196.75(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.479
_cell_measurement_theta_min      2.942
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1133 before and 0.0751 after correction. The Ratio of minimum to maximum transmission is 0.6689. 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    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13663
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.527
_diffrn_reflns_theta_min         1.929
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3920
_reflns_number_total             4938
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.569
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.079
_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)+(0.0397P)²+1.2807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1186
_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 Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C24(H24), C19(H19), C4(H4), C23(H23), C6(H6), C16(H16), C17(H17),
 C20(H20), C14(H14), C5(H5), C15(H15), C13(H13)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
Se1 Se 0.49616(4) 0.19953(3) 0.75333(3) 0.02104(13) Uani 1 1 d . . . . .
S2 S -0.03865(11) 0.30839(8) 0.82247(8) 0.0213(2) Uani 1 1 d . . . . .
S1 S -0.21873(11) 0.28130(8) 1.01534(8) 0.0222(2) Uani 1 1 d . . . . .
S3 S 0.54873(10) 0.57514(8) 0.79084(7) 0.0195(2) Uani 1 1 d . . . . .
O3 O 0.5929(3) 0.6242(2) 0.9136(2) 0.0238(6) Uani 1 1 d . . . . .
O4 O 0.4012(3) 0.6093(2) 0.7536(2) 0.0250(6) Uani 1 1 d . . . . .
O1 O -0.1151(3) 0.4177(2) 0.8759(2) 0.0275(6) Uani 1 1 d . . . . .
O2 O -0.0570(3) 0.2433(3) 0.6985(2) 0.0288(6) Uani 1 1 d . . . . .
N009 N -0.0895(4) 0.1076(3) 0.8516(2) 0.0211(7) Uani 1 1 d . . . . .
C2 C -0.1617(4) 0.0619(3) 0.9229(3) 0.0209(8) Uani 1 1 d . . . . .
C1 C -0.1126(4) 0.2182(3) 0.8903(3) 0.0192(7) Uani 1 1 d . . . . .
C7 C -0.2374(4) 0.1435(3) 1.0177(3) 0.0212(8) Uani 1 1 d . . . . .
C10 C 0.4448(4) 0.3672(3) 0.8054(3) 0.0198(8) Uani 1 1 d . . . . .
H10 H 0.480114 0.409546 0.889529 0.024 Uiso 1 1 calc R . . . .
C3 C -0.1637(5) -0.0562(3) 0.9062(3) 0.0248(8) Uani 1 1 d . . . . .
H3 H -0.112366 -0.112267 0.842565 0.030 Uiso 1 1 calc R . . . .
C24 C 0.8654(4) 0.6125(3) 0.7574(3) 0.0230(8) Uani 1 1 d . . . . .
H24 H 0.888467 0.602127 0.826543 0.028 Uiso 1 1 calc R . . . .
C11 C 0.5444(4) 0.4190(3) 0.7376(3) 0.0182(7) Uani 1 1 d . . . . .
H11A H 0.501725 0.384476 0.655646 0.022 Uiso 1 1 calc R . . . .
H11B H 0.656120 0.395456 0.738105 0.022 Uiso 1 1 calc R . . . .
C18 C 0.7068(4) 0.6059(3) 0.7157(3) 0.0210(8) Uani 1 1 d . . . . .
C9 C 0.2643(4) 0.3800(3) 0.7941(3) 0.0204(8) Uani 1 1 d . . . . .
H9A H 0.226982 0.339509 0.711183 0.025 Uiso 1 1 calc R . . . .
H9B H 0.244260 0.464313 0.820871 0.025 Uiso 1 1 calc R . . . .
C12 C 0.4476(5) 0.1512(3) 0.5893(3) 0.0230(8) Uani 1 1 d . . . . .
C19 C 0.6719(5) 0.6208(4) 0.6149(3) 0.0266(9) Uani 1 1 d . . . . .
H19 H 0.563652 0.616401 0.587135 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1681(4) 0.3284(3) 0.8653(3) 0.0215(8) Uani 1 1 d . . . . .
H8A H 0.182471 0.381898 0.948912 0.026 Uiso 1 1 calc R . . . .
H8B H 0.209480 0.251880 0.854613 0.026 Uiso 1 1 calc R . . . .
C4 C -0.2417(5) -0.0896(4) 0.9840(3) 0.0288(9) Uani 1 1 d . . . . .
H4 H -0.246000 -0.169568 0.972790 0.035 Uiso 1 1 calc R . . . .
C23 C 0.9892(5) 0.6344(3) 0.6960(3) 0.0248(8) Uani 1 1 d . . . . .
H23 H 1.097394 0.638386 0.723773 0.030 Uiso 1 1 calc R . . . .
C21 C 0.9582(5) 0.6505(3) 0.5952(3) 0.0257(8) Uani 1 1 d . . . . .
C6 C -0.3147(5) 0.1099(4) 1.0975(3) 0.0278(9) Uani 1 1 d . . . . .
H6 H -0.365337 0.165508 1.161889 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5395(6) 0.1219(4) 0.4010(3) 0.0331(10) Uani 1 1 d . . . . .
H16 H 0.623136 0.126106 0.353027 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5707(5) 0.1569(3) 0.5203(3) 0.0257(8) Uani 1 1 d . . . . .
H17 H 0.676133 0.184504 0.553826 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7981(5) 0.6422(4) 0.5552(3) 0.0297(9) Uani 1 1 d . . . . .
H20 H 0.774958 0.651355 0.485387 0.036 Uiso 1 1 calc R . . . .
C14 C 0.2926(5) 0.1098(3) 0.5413(3) 0.0297(9) Uani 1 1 d . . . . .
H14 H 0.208515 0.106033 0.589145 0.036 Uiso 1 1 calc R . . . .
C5 C -0.3147(5) -0.0061(4) 1.0796(3) 0.0299(9) Uani 1 1 d . . . . .
H5 H -0.365387 -0.030585 1.133088 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3852(6) 0.0809(4) 0.3534(3) 0.0370(11) Uani 1 1 d . . . . .
H15 H 0.363411 0.057063 0.272300 0.044 Uiso 1 1 calc R . . . .
C22 C 1.0923(5) 0.6762(4) 0.5305(4) 0.0332(10) Uani 1 1 d . . . . .
H22A H 1.092641 0.758535 0.541692 0.050 Uiso 1 1 calc GR . . . .
H22B H 1.076387 0.624925 0.447333 0.050 Uiso 1 1 calc GR . . . .
H22C H 1.195293 0.661928 0.560124 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.2626(6) 0.0742(4) 0.4223(4) 0.0377(11) Uani 1 1 d . . . . .
H13 H 0.157647 0.045147 0.388355 0.045 Uiso 1 1 calc R . . . .


_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
Se1 C10 1.994(4) . ?
Se1 C12 1.928(4) . ?
S2 O1 1.440(3) . ?
S2 O2 1.436(3) . ?
S2 C1 1.774(4) . ?
S2 C8 1.767(4) . ?
S1 C1 1.736(3) . ?
S1 C7 1.737(4) . ?
S3 O3 1.442(3) . ?
S3 O4 1.448(3) . ?
S3 C11 1.783(4) . ?
S3 C18 1.763(4) . ?
N009 C2 1.388(5) . ?
N009 C1 1.288(5) . ?
C2 C7 1.403(5) . ?
C2 C3 1.403(5) . ?
C7 C6 1.403(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.514(5) . ?
C10 C9 1.529(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(6) . ?
C24 H24 0.9500 . ?
C24 C18 1.395(5) . ?
C24 C23 1.390(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C18 C19 1.384(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.529(5) . ?
C12 C17 1.383(5) . ?
C12 C14 1.394(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.406(6) . ?
C23 H23 0.9500 . ?
C23 C21 1.388(5) . ?
C21 C20 1.398(6) . ?
C21 C22 1.502(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.373(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(5) . ?
C16 C15 1.387(6) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.391(6) . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C15 C13 1.382(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 H13 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
C12 Se1 C10 97.38(15) . . ?
O1 S2 C1 106.13(16) . . ?
O1 S2 C8 110.40(18) . . ?
O2 S2 O1 119.01(16) . . ?
O2 S2 C1 108.78(17) . . ?
O2 S2 C8 109.07(16) . . ?
C8 S2 C1 102.07(17) . . ?
C1 S1 C7 87.71(18) . . ?
O3 S3 O4 118.26(15) . . ?
O3 S3 C11 108.00(16) . . ?
O3 S3 C18 109.42(16) . . ?
O4 S3 C11 109.60(16) . . ?
O4 S3 C18 107.97(17) . . ?
C18 S3 C11 102.44(16) . . ?
C1 N009 C2 109.2(3) . . ?
N009 C2 C7 115.1(3) . . ?
N009 C2 C3 125.2(3) . . ?
C3 C2 C7 119.8(3) . . ?
S1 C1 S2 118.8(2) . . ?
N009 C1 S2 122.9(3) . . ?
N009 C1 S1 118.2(3) . . ?
C2 C7 S1 109.8(3) . . ?
C2 C7 C6 121.4(4) . . ?
C6 C7 S1 128.9(3) . . ?
Se1 C10 H10 107.9 . . ?
C11 C10 Se1 107.6(2) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C9 113.5(3) . . ?
C9 C10 Se1 111.9(2) . . ?
C9 C10 H10 107.9 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C18 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C18 118.9(3) . . ?
S3 C11 H11A 108.5 . . ?
S3 C11 H11B 108.5 . . ?
C10 C11 S3 115.0(2) . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C24 C18 S3 119.5(3) . . ?
C19 C18 S3 119.5(3) . . ?
C19 C18 C24 121.0(4) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C10 C9 C8 111.9(3) . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C17 C12 Se1 118.4(3) . . ?
C17 C12 C14 120.8(4) . . ?
C14 C12 Se1 120.7(3) . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(4) . . ?
C20 C19 H19 120.6 . . ?
S2 C8 H8A 109.4 . . ?
S2 C8 H8B 109.4 . . ?
C9 C8 S2 111.2(2) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C24 C23 H23 119.3 . . ?
C21 C23 C24 121.5(4) . . ?
C21 C23 H23 119.3 . . ?
C23 C21 C20 118.1(4) . . ?
C23 C21 C22 121.2(4) . . ?
C20 C21 C22 120.6(4) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 H6 121.1 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(4) . . ?
C12 C17 C16 119.8(4) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C12 C14 H14 120.4 . . ?
C13 C14 C12 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C16 C15 H15 119.6 . . ?
C13 C15 C16 120.8(4) . . ?
C13 C15 H15 119.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C13 H13 119.9 . . ?
C15 C13 C14 120.1(4) . . ?
C15 C13 H13 119.9 . . ?

_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_825ymq_0m
_database_code_depnum_ccdc_archive 'CCDC 2430546'
_audit_update_record             
;
2025-03-11 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H31 N O4 S Se'
_chemical_formula_sum            'C27 H31 N O4 S Se'
_chemical_formula_weight         544.55
_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'
Se Se -0.0929 2.2259 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3235(6)
_cell_length_b                   10.9307(6)
_cell_length_c                   13.9260(8)
_cell_angle_alpha                67.930(2)
_cell_angle_beta                 71.694(2)
_cell_angle_gamma                66.015(2)
_cell_volume                     1306.17(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.243
_cell_measurement_theta_min      2.200
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1003 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.6338.
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    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15201
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4264
_reflns_number_total             5338
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.027
_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)+(0.0302P)²+0.6704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0940
_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 Ternary CH refined with riding coordinates:
 C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C6(H6), C14(H14), C16(H16), C10(H10), C8(H8),
 C19(H19), C18(H18), C11(H11), C17(H17), C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C1(H1A,H1B,H1C), C25(H25A,H25B,H25C)
;
_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
Se1 Se 0.57840(3) 0.58600(3) 0.13003(2) 0.03589(11) Uani 1 1 d . . . . .
S1 S 0.62201(6) 0.28281(6) 0.44576(5) 0.02519(15) Uani 1 1 d . . . . .
O2 O 0.72911(18) 0.15962(18) 0.41962(14) 0.0313(4) Uani 1 1 d . . . . .
O3 O 0.62065(19) 0.31027(19) 0.53973(14) 0.0331(4) Uani 1 1 d . . . . .
O1 O 0.9085(2) 0.3864(2) 0.21620(15) 0.0377(5) Uani 1 1 d . . . . .
O4 O 0.03866(19) 0.2810(2) 0.49300(17) 0.0418(5) Uani 1 1 d . . . . .
N1 N 0.8759(2) 0.2639(2) 0.12988(17) 0.0297(5) Uani 1 1 d . . . . .
C27 C 0.6652(3) 0.4067(2) 0.23242(19) 0.0269(6) Uani 1 1 d . . . . .
H27 H 0.620244 0.336781 0.240687 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8284(3) 0.3521(3) 0.1906(2) 0.0290(6) Uani 1 1 d . . . . .
C22 C 0.6376(3) 0.4321(3) 0.33802(19) 0.0282(6) Uani 1 1 d . . . . .
H22A H 0.547556 0.511726 0.344851 0.034 Uiso 1 1 calc R U . . .
H22B H 0.717944 0.457566 0.340597 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4504(3) 0.2805(2) 0.45238(18) 0.0238(5) Uani 1 1 d . . . . .
C4 C 0.4340(3) 0.1767(3) 0.4287(2) 0.0275(6) Uani 1 1 d . . . . .
H4 H 0.516656 0.107291 0.404466 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2968(3) 0.1736(3) 0.4401(2) 0.0300(6) Uani 1 1 d . . . . .
H3 H 0.284924 0.101693 0.424488 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1772(3) 0.2764(3) 0.4744(2) 0.0286(6) Uani 1 1 d . . . . .
C15 C 0.7122(3) 0.1371(3) 0.13707(19) 0.0285(6) Uani 1 1 d . . . . .
C9 C 0.3819(3) 0.5871(3) 0.1799(2) 0.0319(6) Uani 1 1 d . . . . .
C7 C 0.1950(3) 0.3839(3) 0.4949(2) 0.0319(6) Uani 1 1 d . . . . .
H7 H 0.112741 0.455660 0.516576 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3303(3) 0.3861(3) 0.4840(2) 0.0291(6) Uani 1 1 d . . . . .
H6 H 0.342405 0.459221 0.497751 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7745(3) 0.2558(3) 0.0801(2) 0.0317(6) Uani 1 1 d . . . . .
H20A H 0.824615 0.247614 0.008257 0.038 Uiso 1 1 calc R U . . .
H20B H 0.693227 0.345038 0.072078 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7525(3) 0.0330(3) 0.2264(2) 0.0345(6) Uani 1 1 d . . . . .
H14 H 0.821425 0.034644 0.257398 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6088(3) 0.1332(3) 0.0947(2) 0.0412(7) Uani 1 1 d . . . . .
H16 H 0.578316 0.204675 0.033586 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3398(3) 0.4878(3) 0.1694(2) 0.0416(7) Uani 1 1 d . . . . .
H10 H 0.409365 0.415376 0.140386 0.050 Uiso 1 1 calc R U . . .
C23 C 1.0371(3) 0.1977(3) 0.0968(2) 0.0392(7) Uani 1 1 d . . . . .
C8 C 0.2802(3) 0.6930(3) 0.2218(2) 0.0454(8) Uani 1 1 d . . . . .
H8 H 0.308246 0.760208 0.230638 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6934(3) -0.0746(3) 0.2719(2) 0.0413(7) Uani 1 1 d . . . . .
H19 H 0.723038 -0.146283 0.333141 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1027(3) 0.3080(3) 0.0197(3) 0.0531(9) Uani 1 1 d . . . . .
H24A H 1.054387 0.355929 -0.041166 0.080 Uiso 1 1 calc R U . . .
H24B H 1.205906 0.263391 -0.004316 0.080 Uiso 1 1 calc R U . . .
H24C H 1.090337 0.375956 0.054611 0.080 Uiso 1 1 calc R U . . .
C18 C 0.5929(3) -0.0777(3) 0.2287(3) 0.0477(8) Uani 1 1 d . . . . .
H18 H 0.553073 -0.151471 0.259738 0.057 Uiso 1 1 calc R U . . .
C26 C 1.1061(3) 0.1217(3) 0.1945(3) 0.0519(8) Uani 1 1 d . . . . .
H26A H 1.100611 0.190122 0.226443 0.078 Uiso 1 1 calc R U . . .
H26B H 1.207503 0.067814 0.174220 0.078 Uiso 1 1 calc R U . . .
H26C H 1.054544 0.058350 0.245544 0.078 Uiso 1 1 calc R U . . .
C1 C 0.0125(3) 0.1651(3) 0.4875(3) 0.0491(8) Uani 1 1 d . . . . .
H1A H 0.038260 0.163137 0.413994 0.074 Uiso 1 1 calc R U . . .
H1B H -0.089910 0.174722 0.514558 0.074 Uiso 1 1 calc R U . . .
H1C H 0.071350 0.078005 0.530263 0.074 Uiso 1 1 calc R U . . .
C11 C 0.1965(3) 0.4943(4) 0.2013(2) 0.0490(8) Uani 1 1 d . . . . .
H11 H 0.168280 0.424887 0.195949 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5500(3) 0.0263(4) 0.1406(3) 0.0519(8) Uani 1 1 d . . . . .
H17 H 0.479527 0.025022 0.110893 0.062 Uiso 1 1 calc R U . . .
C25 C 1.0662(4) 0.0890(4) 0.0413(3) 0.0566(9) Uani 1 1 d . . . . .
H25A H 1.015595 0.022292 0.086620 0.085 Uiso 1 1 calc R U . . .
H25B H 1.170252 0.039141 0.027387 0.085 Uiso 1 1 calc R U . . .
H25C H 1.031523 0.136123 -0.025598 0.085 Uiso 1 1 calc R U . . .
C12 C 0.0954(4) 0.6009(4) 0.2405(2) 0.0546(9) Uani 1 1 d . . . . .
H12 H -0.003289 0.606582 0.260466 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1359(4) 0.6994(4) 0.2509(3) 0.0592(10) Uani 1 1 d . . . . .
H13 H 0.064953 0.772785 0.278310 0.071 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
Se1 C27 1.988(2) . ?
Se1 C9 1.923(3) . ?
S1 O2 1.4399(18) . ?
S1 O3 1.4433(19) . ?
S1 C22 1.778(2) . ?
S1 C5 1.755(2) . ?
O1 C21 1.220(3) . ?
O4 C2 1.354(3) . ?
O4 C1 1.431(3) . ?
N1 C21 1.361(3) . ?
N1 C20 1.470(3) . ?
N1 C23 1.515(3) . ?
C27 H27 1.0000 . ?
C27 C21 1.537(4) . ?
C27 C22 1.517(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C5 C4 1.377(3) . ?
C5 C6 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(4) . ?
C2 C7 1.399(4) . ?
C15 C20 1.520(3) . ?
C15 C14 1.375(4) . ?
C15 C16 1.393(4) . ?
C9 C10 1.390(4) . ?
C9 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.365(4) . ?
C6 H6 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C19 1.392(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C23 C24 1.517(4) . ?
C23 C26 1.526(4) . ?
C23 C25 1.534(4) . ?
C8 H8 0.9500 . ?
C8 C13 1.395(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.369(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.371(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.370(5) . ?
C17 H17 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.370(5) . ?
C13 H13 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
C9 Se1 C27 96.71(10) . . ?
O2 S1 O3 118.78(11) . . ?
O2 S1 C22 108.94(11) . . ?
O2 S1 C5 108.66(11) . . ?
O3 S1 C22 107.21(12) . . ?
O3 S1 C5 108.62(11) . . ?
C5 S1 C22 103.56(11) . . ?
C2 O4 C1 118.4(2) . . ?
C21 N1 C20 120.1(2) . . ?
C21 N1 C23 118.7(2) . . ?
C20 N1 C23 120.1(2) . . ?
Se1 C27 H27 109.6 . . ?
C21 C27 Se1 108.89(15) . . ?
C21 C27 H27 109.6 . . ?
C22 C27 Se1 108.90(16) . . ?
C22 C27 H27 109.6 . . ?
C22 C27 C21 110.1(2) . . ?
O1 C21 N1 123.7(2) . . ?
O1 C21 C27 118.5(2) . . ?
N1 C21 C27 117.8(2) . . ?
S1 C22 H22A 109.2 . . ?
S1 C22 H22B 109.2 . . ?
C27 C22 S1 112.12(17) . . ?
C27 C22 H22A 109.2 . . ?
C27 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C4 C5 S1 121.39(19) . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 S1 117.9(2) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
O4 C2 C3 124.8(2) . . ?
O4 C2 C7 115.1(2) . . ?
C3 C2 C7 120.1(2) . . ?
C14 C15 C20 124.4(2) . . ?
C14 C15 C16 118.2(2) . . ?
C16 C15 C20 117.4(2) . . ?
C10 C9 Se1 121.0(2) . . ?
C8 C9 Se1 119.1(2) . . ?
C8 C9 C10 119.9(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
N1 C20 C15 116.7(2) . . ?
N1 C20 H20A 108.1 . . ?
N1 C20 H20B 108.1 . . ?
C15 C20 H20A 108.1 . . ?
C15 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C19 120.8(3) . . ?
C19 C14 H14 119.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
N1 C23 C24 110.1(2) . . ?
N1 C23 C26 109.5(2) . . ?
N1 C23 C25 110.0(2) . . ?
C24 C23 C26 111.8(3) . . ?
C24 C23 C25 107.9(3) . . ?
C26 C23 C25 107.6(3) . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C13 119.0(3) . . ?
C13 C8 H8 120.5 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C1 H1A 109.5 . . ?
O4 C1 H1B 109.5 . . ?
O4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.6 . . ?

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
Se1 C27 C21 O1 90.7(2) . . . . ?
Se1 C27 C21 N1 -91.5(2) . . . . ?
Se1 C27 C22 S1 149.42(13) . . . . ?
Se1 C9 C10 C11 -176.9(2) . . . . ?
Se1 C9 C8 C13 175.4(2) . . . . ?
S1 C5 C4 C3 176.55(19) . . . . ?
S1 C5 C6 C7 -176.8(2) . . . . ?
O2 S1 C22 C27 40.8(2) . . . . ?
O2 S1 C5 C4 -3.5(2) . . . . ?
O2 S1 C5 C6 175.65(18) . . . . ?
O3 S1 C22 C27 170.52(17) . . . . ?
O3 S1 C5 C4 -134.0(2) . . . . ?
O3 S1 C5 C6 45.1(2) . . . . ?
O4 C2 C7 C6 176.8(2) . . . . ?
C21 N1 C20 C15 -97.5(3) . . . . ?
C21 N1 C23 C24 -68.3(3) . . . . ?
C21 N1 C23 C26 54.9(3) . . . . ?
C21 N1 C23 C25 172.9(2) . . . . ?
C21 C27 C22 S1 -91.3(2) . . . . ?
C22 S1 C5 C4 112.3(2) . . . . ?
C22 S1 C5 C6 -68.6(2) . . . . ?
C22 C27 C21 O1 -28.6(3) . . . . ?
C22 C27 C21 N1 149.2(2) . . . . ?
C5 S1 C22 C27 -74.74(19) . . . . ?
C5 C4 C3 C2 0.6(4) . . . . ?
C4 C5 C6 C7 2.3(4) . . . . ?
C4 C3 C2 O4 -177.0(2) . . . . ?
C4 C3 C2 C7 1.5(4) . . . . ?
C3 C2 C7 C6 -1.8(4) . . . . ?
C2 C7 C6 C5 -0.1(4) . . . . ?
C15 C14 C19 C18 -0.7(4) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C9 C10 C11 C12 1.8(4) . . . . ?
C9 C8 C13 C12 1.4(5) . . . . ?
C6 C5 C4 C3 -2.5(4) . . . . ?
C20 N1 C21 O1 -164.2(2) . . . . ?
C20 N1 C21 C27 18.1(3) . . . . ?
C20 N1 C23 C24 99.4(3) . . . . ?
C20 N1 C23 C26 -137.3(2) . . . . ?
C20 N1 C23 C25 -19.3(3) . . . . ?
C20 C15 C14 C19 -177.9(3) . . . . ?
C20 C15 C16 C17 178.3(3) . . . . ?
C14 C15 C20 N1 -5.0(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C14 C19 C18 C17 -0.3(5) . . . . ?
C16 C15 C20 N1 175.9(2) . . . . ?
C16 C15 C14 C19 1.2(4) . . . . ?
C10 C9 C8 C13 -1.3(4) . . . . ?
C10 C11 C12 C13 -1.7(5) . . . . ?
C23 N1 C21 O1 3.6(4) . . . . ?
C23 N1 C21 C27 -174.1(2) . . . . ?
C23 N1 C20 C15 94.9(3) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C19 C18 C17 C16 0.6(5) . . . . ?
C1 O4 C2 C3 6.7(4) . . . . ?
C1 O4 C2 C7 -171.8(3) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
