# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2386489'
loop_
_audit_author_name
_audit_author_address
'Hou Zhong-Wei'
;Taizhou University
China
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 N O2 Se'
_chemical_formula_sum            'C29 H31 N O2 Se'
_chemical_formula_weight         504.51
_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'
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                   6.64190(10)
_cell_length_b                   11.9656(3)
_cell_length_c                   17.5698(4)
_cell_angle_alpha                107.1380(10)
_cell_angle_beta                 90.0070(10)
_cell_angle_gamma                100.8610(10)
_cell_volume                     1308.14(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8911.
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    1.281
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45066
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.241
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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                5243
_reflns_number_total             6418
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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         0.402
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.046
_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     304
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.027
_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)+(0.0490P)²+0.2268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0924
_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:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C29(H29), C25(H25), C28(H28), C27(H27), C26(H26), C4(H4), C6(H6),
 C3(H3), C2(H2), C1(H1)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C12(H12A,H12B,
 H12C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C)
;
_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 0.91954(3) 0.70038(2) 0.38690(2) 0.05004(8) Uani 1 1 d . . . . .
O1 O 0.89589(17) 0.68849(12) 0.20049(8) 0.0498(3) Uani 1 1 d . . . . .
N1 N 0.55887(18) 0.70269(12) 0.21494(8) 0.0344(3) Uani 1 1 d . . . . .
O2 O 0.2282(3) 0.15614(13) 0.08253(9) 0.0660(4) Uani 1 1 d . . . . .
C8 C 0.7341(2) 0.67119(14) 0.23250(9) 0.0364(3) Uani 1 1 d . . . . .
C7 C 0.7276(2) 0.61270(15) 0.29796(10) 0.0370(3) Uani 1 1 d . . . . .
C16 C 0.6125(2) 0.50447(14) 0.29179(10) 0.0374(3) Uani 1 1 d . . . . .
C14 C 0.3212(2) 0.51609(15) 0.20786(10) 0.0374(3) Uani 1 1 d . . . . .
C13 C 0.3690(2) 0.64917(14) 0.24576(10) 0.0366(3) Uani 1 1 d . . . . .
H13A H 0.255444 0.683139 0.234104 0.044 Uiso 1 1 calc R . . . .
H13B H 0.386644 0.667272 0.303208 0.044 Uiso 1 1 calc R . . . .
C24 C 0.6242(3) 0.44379(15) 0.35387(10) 0.0400(3) Uani 1 1 d . . . . .
C15 C 0.4510(2) 0.44632(14) 0.22589(10) 0.0369(3) Uani 1 1 d . . . . .
C9 C 0.5489(3) 0.75596(16) 0.14750(11) 0.0430(4) Uani 1 1 d . . . . .
C17 C 0.1576(2) 0.46339(17) 0.15176(11) 0.0450(4) Uani 1 1 d . . . . .
H17 H 0.070095 0.510154 0.141563 0.054 Uiso 1 1 calc R . . . .
C22 C 0.4199(3) 0.32355(15) 0.18405(10) 0.0432(4) Uani 1 1 d . . . . .
C29 C 0.4451(3) 0.39739(16) 0.38365(11) 0.0473(4) Uani 1 1 d . . . . .
H29 H 0.318689 0.401907 0.363247 0.057 Uiso 1 1 calc R . . . .
C20 C 0.2549(3) 0.27529(16) 0.12735(11) 0.0480(4) Uani 1 1 d . . . . .
C18 C 0.1216(3) 0.34247(18) 0.11050(11) 0.0495(4) Uani 1 1 d . . . . .
C23 C 0.5639(3) 0.24614(18) 0.19621(13) 0.0592(5) Uani 1 1 d . . . . .
H23A H 0.700593 0.292813 0.208862 0.089 Uiso 1 1 calc GR . . . .
H23B H 0.562095 0.181451 0.148242 0.089 Uiso 1 1 calc GR . . . .
H23C H 0.520693 0.214820 0.239261 0.089 Uiso 1 1 calc GR . . . .
C25 C 0.8114(3) 0.43361(17) 0.38431(13) 0.0516(4) Uani 1 1 d . . . . .
H25 H 0.933160 0.462736 0.364331 0.062 Uiso 1 1 calc R . . . .
C5 C 0.9250(3) 0.85850(18) 0.38158(12) 0.0553(5) Uani 1 1 d . . . . .
C11 C 0.3472(3) 0.7979(2) 0.14555(16) 0.0701(6) Uani 1 1 d . . . . .
H11A H 0.235412 0.730355 0.133165 0.105 Uiso 1 1 calc GR . . . .
H11B H 0.347966 0.837950 0.105540 0.105 Uiso 1 1 calc GR . . . .
H11C H 0.330727 0.851856 0.196724 0.105 Uiso 1 1 calc GR . . . .
C28 C 0.4526(4) 0.34444(18) 0.44339(12) 0.0591(5) Uani 1 1 d . . . . .
H28 H 0.331384 0.313973 0.463113 0.071 Uiso 1 1 calc R . . . .
C19 C -0.0501(3) 0.2886(2) 0.04669(14) 0.0706(6) Uani 1 1 d . . . . .
H19A H -0.134231 0.346054 0.047863 0.106 Uiso 1 1 calc GR . . . .
H19B H -0.132036 0.219372 0.056153 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.006610 0.266099 -0.004592 0.106 Uiso 1 1 calc GR . . . .
C27 C 0.6390(4) 0.33658(19) 0.47391(13) 0.0654(6) Uani 1 1 d . . . . .
H27 H 0.643927 0.301712 0.514517 0.079 Uiso 1 1 calc R . . . .
C12 C 0.5642(4) 0.6616(2) 0.06877(12) 0.0716(6) Uani 1 1 d . . . . .
H12A H 0.691277 0.634700 0.069665 0.107 Uiso 1 1 calc GR . . . .
H12B H 0.559565 0.695279 0.025660 0.107 Uiso 1 1 calc GR . . . .
H12C H 0.451424 0.595372 0.061381 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.7223(4) 0.8643(2) 0.16007(16) 0.0688(6) Uani 1 1 d . . . . .
H10A H 0.713793 0.920700 0.211162 0.103 Uiso 1 1 calc GR . . . .
H10B H 0.710240 0.900898 0.118869 0.103 Uiso 1 1 calc GR . . . .
H10C H 0.852090 0.839622 0.158077 0.103 Uiso 1 1 calc GR . . . .
C26 C 0.8168(4) 0.38049(18) 0.44398(14) 0.0622(6) Uani 1 1 d . . . . .
H26 H 0.942545 0.374453 0.464071 0.075 Uiso 1 1 calc R . . . .
C4 C 1.1032(4) 0.9202(2) 0.36065(16) 0.0742(7) Uani 1 1 d . . . . .
H4 H 1.215787 0.883741 0.348090 0.089 Uiso 1 1 calc R . . . .
C6 C 0.7588(5) 0.9124(3) 0.40104(19) 0.0892(8) Uani 1 1 d . . . . .
H6 H 0.639396 0.871820 0.416070 0.107 Uiso 1 1 calc R . . . .
C21 C 0.1034(5) 0.0774(2) 0.1176(2) 0.0960(9) Uani 1 1 d . . . . .
H21A H 0.085521 -0.002715 0.082498 0.144 Uiso 1 1 calc GR . . . .
H21B H -0.028128 0.099564 0.126616 0.144 Uiso 1 1 calc GR . . . .
H21C H 0.168220 0.081803 0.167556 0.144 Uiso 1 1 calc GR . . . .
C3 C 1.1151(7) 1.0349(3) 0.3583(2) 0.1077(11) Uani 1 1 d . . . . .
H3 H 1.235438 1.076373 0.344507 0.129 Uiso 1 1 calc R . . . .
C2 C 0.9496(9) 1.0875(3) 0.3762(2) 0.1245(15) Uani 1 1 d . . . . .
H2 H 0.956817 1.164666 0.373701 0.149 Uiso 1 1 calc R . . . .
C1 C 0.7713(7) 1.0281(3) 0.3980(3) 0.1219(14) Uani 1 1 d . . . . .
H1 H 0.659673 1.065457 0.410596 0.146 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 C7 1.9228(16) . ?
Se1 C5 1.915(2) . ?
O1 C8 1.2246(19) . ?
N1 C8 1.3509(19) . ?
N1 C13 1.4810(19) . ?
N1 C9 1.509(2) . ?
O2 C20 1.388(2) . ?
O2 C21 1.416(3) . ?
C8 C7 1.509(2) . ?
C7 C16 1.348(2) . ?
C16 C24 1.487(2) . ?
C16 C15 1.490(2) . ?
C14 C13 1.505(2) . ?
C14 C15 1.402(2) . ?
C14 C17 1.388(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C24 C29 1.385(2) . ?
C24 C25 1.394(2) . ?
C15 C22 1.411(2) . ?
C9 C11 1.520(3) . ?
C9 C12 1.524(3) . ?
C9 C10 1.525(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C22 C20 1.396(3) . ?
C22 C23 1.506(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(3) . ?
C20 C18 1.388(3) . ?
C18 C19 1.506(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(3) . ?
C5 C4 1.383(3) . ?
C5 C6 1.375(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.379(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.370(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C26 H26 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.373(4) . ?
C6 H6 0.9300 . ?
C6 C1 1.389(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.359(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.377(6) . ?
C1 H1 0.9300 . ?

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
C5 Se1 C7 99.08(8) . . ?
C8 N1 C13 116.39(13) . . ?
C8 N1 C9 119.94(13) . . ?
C13 N1 C9 120.93(12) . . ?
C20 O2 C21 113.75(18) . . ?
O1 C8 N1 124.99(15) . . ?
O1 C8 C7 118.47(14) . . ?
N1 C8 C7 116.53(13) . . ?
C8 C7 Se1 113.38(11) . . ?
C16 C7 Se1 122.96(13) . . ?
C16 C7 C8 123.40(14) . . ?
C7 C16 C24 122.29(15) . . ?
C7 C16 C15 120.53(15) . . ?
C24 C16 C15 116.87(14) . . ?
C15 C14 C13 119.47(14) . . ?
C17 C14 C13 120.35(15) . . ?
C17 C14 C15 120.05(15) . . ?
N1 C13 C14 110.24(12) . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C29 C24 C16 119.62(15) . . ?
C29 C24 C25 118.54(17) . . ?
C25 C24 C16 121.83(16) . . ?
C14 C15 C16 118.16(14) . . ?
C14 C15 C22 119.62(15) . . ?
C22 C15 C16 122.16(15) . . ?
N1 C9 C11 110.36(14) . . ?
N1 C9 C12 109.09(16) . . ?
N1 C9 C10 109.76(15) . . ?
C11 C9 C12 109.09(18) . . ?
C11 C9 C10 107.61(18) . . ?
C12 C9 C10 110.92(18) . . ?
C14 C17 H17 119.2 . . ?
C14 C17 C18 121.52(17) . . ?
C18 C17 H17 119.2 . . ?
C15 C22 C23 122.02(16) . . ?
C20 C22 C15 118.00(16) . . ?
C20 C22 C23 119.91(16) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.61(18) . . ?
C28 C29 H29 119.7 . . ?
O2 C20 C22 118.87(18) . . ?
C18 C20 O2 118.01(17) . . ?
C18 C20 C22 123.03(16) . . ?
C17 C18 C19 120.53(19) . . ?
C20 C18 C17 117.72(16) . . ?
C20 C18 C19 121.67(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C4 C5 Se1 118.72(17) . . ?
C6 C5 Se1 121.2(2) . . ?
C6 C5 C4 120.0(2) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 H28 119.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.54(19) . . ?
C26 C27 H27 120.2 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C1 119.2(3) . . ?
C1 C6 H6 120.4 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C3 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C6 C1 H1 120.1 . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 H1 120.1 . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2470806'
loop_
_audit_author_name
_audit_author_address
'Hou Zhong-Wei'
;Taizhou University
China
;
_audit_update_record             
;
2025-07-08 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_audit_creation_date             2025-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H23 N O Se'
_chemical_formula_sum            'C35 H23 N O Se'
_chemical_formula_weight         552.50
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   19.5813(4)
_cell_length_b                   8.5064(2)
_cell_length_c                   32.0053(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.372(2)
_cell_angle_gamma                90
_cell_volume                     5274.20(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      4.56
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4425
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.5876.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            33875
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.458
_diffrn_reflns_theta_min         4.565
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4571
_reflns_number_total             4803
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+6.4183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C19(H19), C24(H24), C25(H25), C33(H33), C30(H30), C27(H27), C1(H1),
 C18(H18), C26(H26), C16(H16), C14(H14), C10(H10), C0AA(H0AA), C32(H32),
 C13(H13), C17(H17), C2(H2), C5(H5), C12(H12), C11(H11), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.45400(2) 0.77288(4) 0.46449(2) 0.06463(15) Uani 1 1 d . . . . .
O1 O 0.47961(10) 0.8539(3) 0.37172(7) 0.0716(6) Uani 1 1 d . . . . .
N1 N 0.37806(10) 0.7397(2) 0.34532(6) 0.0418(4) Uani 1 1 d . . . . .
C21 C 0.30524(11) 0.7347(3) 0.34141(7) 0.0378(5) Uani 1 1 d . . . . .
C15 C 0.28263(12) 0.9754(3) 0.38394(8) 0.0439(5) Uani 1 1 d . . . . .
C8 C 0.33440(12) 0.9303(3) 0.42052(7) 0.0422(5) Uani 1 1 d . . . . .
C22 C 0.28220(11) 0.5981(3) 0.32165(6) 0.0387(5) Uani 1 1 d . . . . .
C20 C 0.26698(11) 0.8793(3) 0.34839(7) 0.0400(5) Uani 1 1 d . . . . .
C34 C 0.40051(12) 0.6045(3) 0.32619(7) 0.0430(5) Uani 1 1 d . . . . .
C29 C 0.34225(12) 0.5123(3) 0.31227(7) 0.0424(5) Uani 1 1 d . . . . .
C7 C 0.39359(12) 0.8549(3) 0.41659(7) 0.0447(5) Uani 1 1 d . . . . .
C28 C 0.18578(13) 0.4706(3) 0.27385(7) 0.0486(5) Uani 1 1 d . . . . .
H28 H 0.215579 0.452324 0.254247 0.058 Uiso 1 1 calc R . . . .
C31 C 0.42116(12) 0.8237(3) 0.37620(8) 0.0469(5) Uani 1 1 d . . . . .
C19 C 0.21267(13) 0.9222(3) 0.31710(8) 0.0488(5) Uani 1 1 d . . . . .
H19 H 0.201983 0.858427 0.293450 0.059 Uiso 1 1 calc R . . . .
C23 C 0.20986(11) 0.5480(3) 0.31147(7) 0.0388(5) Uani 1 1 d . . . . .
C24 C 0.16325(12) 0.5764(3) 0.33962(7) 0.0440(5) Uani 1 1 d . . . . .
H24 H 0.177957 0.629171 0.364763 0.053 Uiso 1 1 calc R . . . .
C25 C 0.09573(13) 0.5273(3) 0.33068(9) 0.0541(6) Uani 1 1 d . . . . .
H25 H 0.065203 0.547412 0.349739 0.065 Uiso 1 1 calc R . . . .
C9 C 0.31607(13) 0.9696(3) 0.46303(8) 0.0478(5) Uani 1 1 d . . . . .
C33 C 0.46720(13) 0.5552(4) 0.32273(8) 0.0549(6) Uani 1 1 d . . . . .
H33 H 0.505341 0.617741 0.332079 0.066 Uiso 1 1 calc R . . . .
C30 C 0.35169(14) 0.3638(3) 0.29580(8) 0.0540(6) Uani 1 1 d . . . . .
H30 H 0.314093 0.298379 0.287577 0.065 Uiso 1 1 calc R . . . .
C27 C 0.11762(14) 0.4205(4) 0.26536(9) 0.0585(7) Uani 1 1 d . . . . .
H27 H 0.102255 0.367621 0.240311 0.070 Uiso 1 1 calc R . . . .
C6 C 0.47037(13) 0.5703(3) 0.44110(8) 0.0535(6) Uani 1 1 d . . . . .
C1 C 0.41612(15) 0.4752(4) 0.42484(9) 0.0617(7) Uani 1 1 d . . . . .
H1 H 0.371019 0.511872 0.422843 0.074 Uiso 1 1 calc R . . . .
C18 C 0.17465(16) 1.0567(3) 0.32049(10) 0.0631(7) Uani 1 1 d . . . . .
H18 H 0.138318 1.082439 0.299540 0.076 Uiso 1 1 calc R . . . .
C26 C 0.07313(14) 0.4485(4) 0.29363(10) 0.0601(7) Uani 1 1 d . . . . .
H26 H 0.027598 0.414403 0.287885 0.072 Uiso 1 1 calc R . . . .
C16 C 0.24387(16) 1.1121(3) 0.38653(10) 0.0616(7) Uani 1 1 d . . . . .
H16 H 0.254010 1.177329 0.409930 0.074 Uiso 1 1 calc R . . . .
C14 C 0.25091(15) 0.9314(4) 0.47224(10) 0.0632(7) Uani 1 1 d . . . . .
H14 H 0.218911 0.884582 0.451655 0.076 Uiso 1 1 calc R . . . .
C10 C 0.36254(17) 1.0422(4) 0.49388(9) 0.0640(7) Uani 1 1 d . . . . .
H10 H 0.405906 1.071135 0.487941 0.077 Uiso 1 1 calc R . . . .
C0AA C 0.41746(16) 0.3153(4) 0.29185(10) 0.0652(8) Uani 1 1 d . . . . .
H0AA H 0.424059 0.217288 0.280217 0.078 Uiso 1 1 calc R . . . .
C32 C 0.47432(15) 0.4108(4) 0.30499(10) 0.0666(8) Uani 1 1 d . . . . .
H32 H 0.518155 0.375593 0.301638 0.080 Uiso 1 1 calc R . . . .
C13 C 0.2332(2) 0.9620(5) 0.51158(11) 0.0801(10) Uani 1 1 d . . . . .
H13 H 0.189496 0.935338 0.517466 0.096 Uiso 1 1 calc R . . . .
C17 C 0.19084(18) 1.1522(3) 0.35505(12) 0.0729(9) Uani 1 1 d . . . . .
H17 H 0.166015 1.244272 0.357277 0.087 Uiso 1 1 calc R . . . .
C2 C 0.4289(2) 0.3250(4) 0.41150(11) 0.0723(9) Uani 1 1 d . . . . .
H2 H 0.392161 0.261674 0.400124 0.087 Uiso 1 1 calc R . . . .
C5 C 0.53713(17) 0.5149(4) 0.44342(13) 0.0794(10) Uani 1 1 d . . . . .
H5 H 0.574456 0.578764 0.453516 0.095 Uiso 1 1 calc R . . . .
C12 C 0.2799(2) 1.0318(4) 0.54201(11) 0.0800(10) Uani 1 1 d . . . . .
H12 H 0.267821 1.052336 0.568521 0.096 Uiso 1 1 calc R . . . .
C11 C 0.3448(2) 1.0719(4) 0.53356(10) 0.0797(10) Uani 1 1 d . . . . .
H11 H 0.376502 1.118613 0.554348 0.096 Uiso 1 1 calc R . . . .
C3 C 0.4945(2) 0.2680(4) 0.41471(13) 0.0802(10) Uani 1 1 d . . . . .
H3 H 0.502498 0.165933 0.406211 0.096 Uiso 1 1 calc R . . . .
C4 C 0.5475(2) 0.3618(5) 0.43039(15) 0.0965(12) Uani 1 1 d . . . . .
H4 H 0.592310 0.323181 0.432557 0.116 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 C7 1.926(3) . ?
Se1 C6 1.924(3) . ?
O1 C31 1.202(3) . ?
N1 C21 1.414(3) . ?
N1 C34 1.403(3) . ?
N1 C31 1.399(3) . ?
C21 C22 1.367(3) . ?
C21 C20 1.474(3) . ?
C15 C8 1.483(3) . ?
C15 C20 1.398(3) . ?
C15 C16 1.398(4) . ?
C8 C7 1.347(3) . ?
C8 C9 1.494(3) . ?
C22 C29 1.452(3) . ?
C22 C23 1.470(3) . ?
C20 C19 1.399(3) . ?
C34 C29 1.403(3) . ?
C34 C33 1.391(3) . ?
C29 C30 1.391(4) . ?
C7 C31 1.495(3) . ?
C28 H28 0.9300 . ?
C28 C23 1.393(3) . ?
C28 C27 1.390(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.378(4) . ?
C23 C24 1.394(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(4) . ?
C9 C14 1.389(4) . ?
C9 C10 1.387(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.369(4) . ?
C30 H30 0.9300 . ?
C30 C0AA 1.376(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.365(4) . ?
C6 C1 1.376(4) . ?
C6 C5 1.381(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.372(5) . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.379(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(4) . ?
C0AA H0AA 0.9300 . ?
C0AA C32 1.393(5) . ?
C32 H32 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.371(5) . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.361(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(5) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.348(6) . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Se1 C7 97.62(10) . . ?
C34 N1 C21 108.22(18) . . ?
C31 N1 C21 125.10(19) . . ?
C31 N1 C34 122.1(2) . . ?
N1 C21 C20 119.32(19) . . ?
C22 C21 N1 109.10(19) . . ?
C22 C21 C20 129.7(2) . . ?
C20 C15 C8 122.4(2) . . ?
C16 C15 C8 118.9(2) . . ?
C16 C15 C20 118.5(2) . . ?
C15 C8 C9 115.7(2) . . ?
C7 C8 C15 123.2(2) . . ?
C7 C8 C9 121.0(2) . . ?
C21 C22 C29 107.47(19) . . ?
C21 C22 C23 126.3(2) . . ?
C29 C22 C23 126.3(2) . . ?
C15 C20 C21 123.7(2) . . ?
C15 C20 C19 119.0(2) . . ?
C19 C20 C21 117.3(2) . . ?
C29 C34 N1 107.75(19) . . ?
C33 C34 N1 129.7(2) . . ?
C33 C34 C29 122.4(2) . . ?
C34 C29 C22 107.4(2) . . ?
C30 C29 C22 133.7(2) . . ?
C30 C29 C34 118.8(2) . . ?
C8 C7 Se1 122.38(18) . . ?
C8 C7 C31 126.1(2) . . ?
C31 C7 Se1 111.51(17) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C23 120.6(2) . . ?
O1 C31 N1 120.8(2) . . ?
O1 C31 C7 122.4(2) . . ?
N1 C31 C7 116.40(19) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C28 C23 C22 121.5(2) . . ?
C28 C23 C24 118.0(2) . . ?
C24 C23 C22 120.5(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C14 C9 C8 119.4(2) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 C14 118.7(2) . . ?
C34 C33 H33 121.4 . . ?
C32 C33 C34 117.2(3) . . ?
C32 C33 H33 121.4 . . ?
C29 C30 H30 120.5 . . ?
C0AA C30 C29 119.0(3) . . ?
C0AA C30 H30 120.5 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C1 C6 Se1 120.7(2) . . ?
C1 C6 C5 119.5(3) . . ?
C5 C6 Se1 119.6(2) . . ?
C6 C1 H1 120.1 . . ?
C6 C1 C2 119.7(3) . . ?
C2 C1 H1 120.1 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C30 C0AA H0AA 119.5 . . ?
C30 C0AA C32 121.0(3) . . ?
C32 C0AA H0AA 119.5 . . ?
C33 C32 C0AA 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C0AA C32 H32 119.2 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.9(4) . . ?
C3 C4 H4 119.1 . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2454821'
loop_
_audit_author_name
_audit_author_address
'Hou Zhong-Wei'
;Taizhou University
China
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_audit_creation_date             2025-04-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_chemical_formula_moiety         'C27 H27 N O2 Se'
_chemical_formula_sum            'C27 H27 N O2 Se'
_chemical_formula_weight         476.480
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.78789 1.13956 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   24.2397(4)
_cell_length_b                   6.6540(1)
_cell_length_c                   30.0658(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.312(1)
_cell_angle_gamma                90
_cell_volume                     4771.01(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.6196.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1967.077
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.9949
_diffrn_reflns_Laue_measured_fraction_max 0.9933
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26309
_diffrn_reflns_point_group_measured_fraction_full 0.9949
_diffrn_reflns_point_group_measured_fraction_max 0.9933
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.33
_diffrn_reflns_theta_min         5.16
_diffrn_ambient_temperature      297.0
_diffrn_measured_fraction_theta_full 0.9949
_diffrn_measured_fraction_theta_max 0.9933
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              28
_reflns_limit_h_min              -28
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                4067
_reflns_number_total             4324
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.2330
_refine_diff_density_min         -0.2877
_refine_diff_density_rms         0.0571
_refine_ls_d_res_high            0.8295
_refine_ls_d_res_low             8.5640
_refine_ls_goodness_of_fit_ref   1.0429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.0429
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+4.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0753
_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:
 C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C14(H14), C17(H17), C5(H5), C1(H1), C10(H10), C13(H13),
 C12(H12), C4(H4), C3(H3), C2(H2), C11(H11)
2.c Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C23(H23a,H23b,H23c), C26(H26a,H26b,
 H26c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Se1 Se 0.542562(8) 0.87865(3) 0.574791(7) 0.05193(9) Uani 1.000000 .
O1 O 0.67377(5) 0.82823(19) 0.59693(5) 0.0513(3) Uani 1.000000 .
N1 N 0.66928(6) 0.4872(2) 0.59628(5) 0.0417(3) Uani 1.000000 .
O2 O 0.68047(6) -0.0304(2) 0.75278(5) 0.0629(4) Uani 1.000000 .
C005 C 0.64829(7) 0.6718(3) 0.60074(5) 0.0386(4) Uani 1.000000 .
C20 C 0.63241(7) 0.2949(3) 0.65430(5) 0.0378(4) Uani 1.000000 .
C7 C 0.58978(7) 0.6870(3) 0.61116(6) 0.0384(4) Uani 1.000000 .
C15 C 0.60250(7) 0.4393(3) 0.67413(5) 0.0388(4) Uani 1.000000 .
C8 C 0.57222(7) 0.6019(3) 0.64693(6) 0.0394(4) Uani 1.000000 .
C9 C 0.51857(7) 0.6719(3) 0.66002(6) 0.0438(4) Uani 1.000000 .
C21 C 0.63519(7) 0.3130(3) 0.60483(5) 0.0399(4) Uani 1.000000 .
H21a H 0.59756(7) 0.3274(3) 0.58758(5) 0.0479(4) Uiso 1.000000 R
H21b H 0.65132(7) 0.1914(3) 0.59480(5) 0.0479(4) Uiso 1.000000 R
C19 C 0.65854(7) 0.1355(3) 0.67948(6) 0.0425(4) Uani 1.000000 .
H19 H 0.67781(7) 0.0394(3) 0.66580(6) 0.0510(5) Uiso 1.000000 R
C18 C 0.65589(7) 0.1196(3) 0.72512(6) 0.0454(4) Uani 1.000000 .
C6 C 0.56831(8) 0.8316(3) 0.51893(6) 0.0492(4) Uani 1.000000 .
C16 C 0.59983(8) 0.4178(3) 0.72019(6) 0.0472(4) Uani 1.000000 .
H16 H 0.57960(8) 0.5104(3) 0.73397(6) 0.0567(5) Uiso 1.000000 R
C14 C 0.47342(8) 0.5428(4) 0.65637(7) 0.0564(5) Uani 1.000000 .
H14 H 0.47660(8) 0.4113(4) 0.64666(7) 0.0676(6) Uiso 1.000000 R
C17 C 0.62670(8) 0.2617(3) 0.74521(6) 0.0507(5) Uani 1.000000 .
H17 H 0.62523(8) 0.2517(3) 0.77583(6) 0.0608(5) Uiso 1.000000 R
C25 C 0.72846(8) 0.4644(3) 0.58745(7) 0.0509(5) Uani 1.000000 .
C5 C 0.58687(9) 0.9909(4) 0.49620(7) 0.0595(5) Uani 1.000000 .
H5 H 0.58853(9) 1.1191(4) 0.50867(7) 0.0714(6) Uiso 1.000000 R
C1 C 0.56609(11) 0.6430(4) 0.50013(8) 0.0693(6) Uani 1.000000 .
H1 H 0.55323(11) 0.5351(4) 0.51510(8) 0.0831(7) Uiso 1.000000 R
C10 C 0.51357(9) 0.8652(3) 0.67557(8) 0.0622(6) Uani 1.000000 .
H10 H 0.54388(9) 0.9528(3) 0.67819(8) 0.0747(7) Uiso 1.000000 R
C13 C 0.42317(9) 0.6099(4) 0.66726(8) 0.0726(7) Uani 1.000000 .
H13 H 0.39246(9) 0.5239(4) 0.66401(8) 0.0871(8) Uiso 1.000000 R
C12 C 0.41856(10) 0.8020(5) 0.68275(8) 0.0749(7) Uani 1.000000 .
H12 H 0.38491(10) 0.8458(5) 0.69016(8) 0.0898(9) Uiso 1.000000 R
C22 C 0.70921(10) -0.1838(4) 0.73368(9) 0.0698(6) Uani 1.000000 .
H22a H 0.6838(2) -0.2495(19) 0.7100(4) 0.1047(9) Uiso 1.000000 GR
H22b H 0.7396(5) -0.1261(5) 0.7215(6) 0.1047(9) Uiso 1.000000 GR
H22c H 0.7237(7) -0.2801(15) 0.75660(16) 0.1047(9) Uiso 1.000000 GR
C24 C 0.73223(10) 0.5667(4) 0.54294(8) 0.0756(7) Uani 1.000000 .
H24a H 0.7057(6) 0.507(2) 0.51910(13) 0.1134(11) Uiso 1.000000 GR
H24b H 0.7239(8) 0.7071(7) 0.5450(2) 0.1134(11) Uiso 1.000000 GR
H24c H 0.7694(3) 0.551(3) 0.5366(3) 0.1134(11) Uiso 1.000000 GR
C4 C 0.60294(10) 0.9600(4) 0.45503(8) 0.0710(6) Uani 1.000000 .
H4 H 0.61515(10) 1.0679(4) 0.43966(8) 0.0852(8) Uiso 1.000000 R
C3 C 0.60102(11) 0.7728(5) 0.43680(8) 0.0802(7) Uani 1.000000 .
H3 H 0.61205(11) 0.7529(5) 0.40905(8) 0.0963(9) Uiso 1.000000 R
C2 C 0.58285(14) 0.6128(4) 0.45915(9) 0.0850(8) Uani 1.000000 .
H2 H 0.58185(14) 0.4846(4) 0.44672(9) 0.1020(10) Uiso 1.000000 R
C11 C 0.46382(11) 0.9296(4) 0.68728(9) 0.0777(7) Uani 1.000000 .
H11 H 0.46099(11) 1.0592(4) 0.69822(9) 0.0933(8) Uiso 1.000000 R
C23 C 0.76920(10) 0.5585(5) 0.62603(9) 0.0879(9) Uani 1.000000 .
H23a H 0.7624(6) 0.7006(7) 0.6268(5) 0.1319(13) Uiso 1.000000 GR
H23b H 0.7640(6) 0.499(2) 0.65411(12) 0.1319(13) Uiso 1.000000 GR
H23c H 0.80693(10) 0.535(3) 0.6216(4) 0.1319(13) Uiso 1.000000 GR
C26 C 0.74317(13) 0.2434(4) 0.58381(14) 0.1145(14) Uani 1.000000 .
H26a H 0.7419(12) 0.1774(10) 0.6120(3) 0.172(2) Uiso 1.000000 GR
H26b H 0.7167(7) 0.1815(11) 0.5602(6) 0.172(2) Uiso 1.000000 GR
H26c H 0.7802(5) 0.2318(4) 0.5769(10) 0.172(2) Uiso 1.000000 GR


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 C7 1.9192(17) . ?
Se1 C6 1.9192(19) . ?
O1 C005 1.226(2) . ?
N1 C005 1.345(2) . ?
N1 C21 1.472(2) . ?
N1 C25 1.513(2) . ?
O2 C18 1.365(2) . ?
O2 C22 1.415(3) . ?
C005 C7 1.510(2) . ?
C20 C15 1.400(2) . ?
C20 C21 1.506(2) . ?
C20 C19 1.388(2) . ?
C7 C8 1.350(2) . ?
C15 C8 1.471(2) . ?
C15 C16 1.405(2) . ?
C8 C9 1.499(2) . ?
C9 C14 1.380(3) . ?
C9 C10 1.382(3) . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C19 H19 0.9300 . ?
C19 C18 1.389(3) . ?
C18 C17 1.383(3) . ?
C6 C5 1.379(3) . ?
C6 C1 1.374(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.390(3) . ?
C17 H17 0.9300 . ?
C25 C24 1.519(3) . ?
C25 C23 1.518(3) . ?
C25 C26 1.522(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.372(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(4) . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.359(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.373(4) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Se1 C7 97.82(7) . . ?
C21 N1 C005 117.86(13) . . ?
C25 N1 C005 119.77(14) . . ?
C25 N1 C21 122.09(14) . . ?
C22 O2 C18 118.24(16) . . ?
N1 C005 O1 124.06(15) . . ?
C7 C005 O1 118.04(15) . . ?
C7 C005 N1 117.90(15) . . ?
C21 C20 C15 118.94(15) . . ?
C19 C20 C15 120.85(15) . . ?
C19 C20 C21 120.21(15) . . ?
C005 C7 Se1 114.39(11) . . ?
C8 C7 Se1 119.46(12) . . ?
C8 C7 C005 125.39(15) . . ?
C8 C15 C20 120.88(14) . . ?
C16 C15 C20 117.94(16) . . ?
C16 C15 C8 121.10(15) . . ?
C15 C8 C7 123.67(15) . . ?
C9 C8 C7 119.41(15) . . ?
C9 C8 C15 116.91(14) . . ?
C14 C9 C8 119.92(18) . . ?
C10 C9 C8 120.74(17) . . ?
C10 C9 C14 119.34(18) . . ?
C20 C21 N1 111.17(14) . . ?
H21a C21 N1 109.40(9) . . ?
H21a C21 C20 109.40(9) . . ?
H21b C21 N1 109.40(8) . . ?
H21b C21 C20 109.40(10) . . ?
H21b C21 H21a 108.0 . . ?
H19 C19 C20 120.01(10) . . ?
C18 C19 C20 119.97(17) . . ?
C18 C19 H19 120.01(11) . . ?
C19 C18 O2 124.40(17) . . ?
C17 C18 O2 115.80(16) . . ?
C17 C18 C19 119.80(17) . . ?
C5 C6 Se1 119.63(16) . . ?
C1 C6 Se1 120.94(16) . . ?
C1 C6 C5 119.4(2) . . ?
H16 C16 C15 119.51(11) . . ?
C17 C16 C15 120.98(17) . . ?
C17 C16 H16 119.51(11) . . ?
H14 C14 C9 120.09(12) . . ?
C13 C14 C9 119.8(2) . . ?
C13 C14 H14 120.09(15) . . ?
C16 C17 C18 120.43(16) . . ?
H17 C17 C18 119.78(10) . . ?
H17 C17 C16 119.78(11) . . ?
C24 C25 N1 108.56(16) . . ?
C23 C25 N1 109.40(16) . . ?
C23 C25 C24 110.8(2) . . ?
C26 C25 N1 110.58(17) . . ?
C26 C25 C24 108.6(2) . . ?
C26 C25 C23 109.0(2) . . ?
H5 C5 C6 119.99(13) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 119.99(15) . . ?
H1 C1 C6 119.85(13) . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 H1 119.85(17) . . ?
H10 C10 C9 119.74(12) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.74(16) . . ?
H13 C13 C14 119.77(15) . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.77(14) . . ?
H12 C12 C13 120.09(14) . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.09(14) . . ?
H22a C22 O2 109.5 . . ?
H22b C22 O2 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 O2 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H24a C24 C25 109.5 . . ?
H24b C24 C25 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C25 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H4 C4 C5 119.86(15) . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.86(15) . . ?
H3 C3 C4 119.85(15) . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.85(16) . . ?
C3 C2 C1 119.7(3) . . ?
H2 C2 C1 120.14(17) . . ?
H2 C2 C3 120.14(16) . . ?
C12 C11 C10 120.0(2) . . ?
H11 C11 C10 119.99(16) . . ?
H11 C11 C12 119.99(14) . . ?
H23a C23 C25 109.5 . . ?
H23b C23 C25 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C25 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 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
Se1 C7 C005 O1 46.60(14) . . . . ?
Se1 C7 C005 N1 -133.52(12) . . . . ?
Se1 C7 C8 C15 173.68(12) . . . . ?
Se1 C7 C8 C9 -5.38(16) . . . . ?
Se1 C6 C5 C4 -176.94(17) . . . . ?
Se1 C6 C1 C2 177.6(2) . . . . ?
O1 C005 N1 C21 175.94(17) . . . . ?
O1 C005 N1 C25 2.0(2) . . . . ?
O1 C005 C7 C8 -123.22(17) . . . . ?
N1 C005 C7 C8 56.65(19) . . . . ?
N1 C21 C20 C15 69.09(16) . . . . ?
N1 C21 C20 C19 -111.79(15) . . . . ?
O2 C18 C19 C20 -179.52(17) . . . . ?
O2 C18 C17 C16 -179.25(16) . . . . ?
C005 N1 C21 C20 -70.26(16) . . . . ?
C005 N1 C25 C24 -61.21(19) . . . . ?
C005 N1 C25 C23 59.8(2) . . . . ?
C005 N1 C25 C26 179.8(2) . . . . ?
C005 C7 C8 C15 -17.0(2) . . . . ?
C005 C7 C8 C9 163.97(17) . . . . ?
C20 C15 C8 C7 -33.3(2) . . . . ?
C20 C15 C8 C9 145.77(16) . . . . ?
C20 C15 C16 C17 1.2(2) . . . . ?
C20 C21 N1 C25 103.55(16) . . . . ?
C20 C19 C18 C17 0.6(2) . . . . ?
C7 C005 N1 C21 -3.93(18) . . . . ?
C7 C005 N1 C25 -177.89(15) . . . . ?
C7 C8 C15 C16 150.17(18) . . . . ?
C7 C8 C9 C14 114.36(18) . . . . ?
C7 C8 C9 C10 -65.3(2) . . . . ?
C15 C20 C19 C18 -0.95(19) . . . . ?
C15 C8 C9 C14 -64.76(18) . . . . ?
C15 C8 C9 C10 115.57(18) . . . . ?
C15 C16 C17 C18 -1.6(2) . . . . ?
C8 C15 C20 C21 2.51(19) . . . . ?
C8 C15 C20 C19 -176.60(16) . . . . ?
C8 C15 C16 C17 177.85(17) . . . . ?
C8 C9 C14 C13 -178.08(18) . . . . ?
C8 C9 C10 C11 179.5(2) . . . . ?
C9 C8 C15 C16 -30.74(19) . . . . ?
C9 C14 C13 C12 -1.7(2) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C21 N1 C25 C24 125.1(2) . . . . ?
C21 N1 C25 C23 -113.9(2) . . . . ?
C21 N1 C25 C26 6.1(2) . . . . ?
C21 C20 C15 C16 179.14(16) . . . . ?
C21 C20 C19 C18 179.94(16) . . . . ?
C19 C20 C15 C16 0.02(19) . . . . ?
C19 C18 O2 C22 -2.0(2) . . . . ?
C19 C18 C17 C16 0.6(2) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C14 C9 C10 C11 -0.2(2) . . . . ?
C14 C13 C12 C11 0.4(3) . . . . ?
C17 C18 O2 C22 177.81(18) . . . . ?
C5 C6 C1 C2 0.7(2) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C1 C6 C5 C4 0.0(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C10 C9 C14 C13 1.6(2) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
