# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_cd_glh_mwb_zyh_2_161a_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2256296'
loop_
_audit_author_name
_audit_author_address
'Wenbo Ma'
;Sichuan Industrial Institute of Antibiotics, Chengdu University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H17 Cl N2 O Se'
_chemical_formula_sum            'C24 H17 Cl N2 O Se'
_chemical_formula_weight         463.80
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.765(5)
_cell_length_b                   14.171(3)
_cell_length_c                   15.154(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.346(8)
_cell_angle_gamma                90
_cell_volume                     4207.5(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.015
_cell_measurement_theta_min      2.482
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.7037.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61269
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_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                5162
_reflns_number_total             7380
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.021
_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)+(0.0272P)²+1.0537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3A), C49(H49), C3(H3), C50(H50), C5(H5), C6(H6), C9(H9), C11(H11),
  C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C29(H29), C30(H30), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48)
;
_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 0.09948(2) 0.17987(2) 0.59856(2) 0.07830(12) Uani 1 1 d . . . . .
Se2 Se 0.34930(2) 0.82317(2) 0.73900(2) 0.05737(10) Uani 1 1 d . . . . .
Cl1 Cl 0.13162(4) 0.47979(5) 0.30075(5) 0.0743(2) Uani 1 1 d . . . . .
Cl2 Cl 0.43682(5) 0.53669(6) 1.08591(5) 0.0802(2) Uani 1 1 d . . . . .
O1 O 0.31818(11) 0.37234(16) 0.82781(13) 0.0793(6) Uani 1 1 d . . . . .
O2 O 0.13906(10) 0.65071(14) 0.58109(12) 0.0660(5) Uani 1 1 d . . . . .
N1 N 0.23389(11) 0.36000(15) 0.68631(14) 0.0532(5) Uani 1 1 d . . . . .
H1 H 0.2272 0.3388 0.6308 0.064 Uiso 1 1 calc R U . . .
C2 C 0.37354(12) 0.74055(16) 0.84527(16) 0.0431(6) Uani 1 1 d . . . . .
N3 N 0.23734(10) 0.64578(15) 0.70609(13) 0.0504(5) Uani 1 1 d . . . . .
H3A H 0.2522 0.6584 0.7649 0.061 Uiso 1 1 calc R U . . .
N4 N 0.18143(11) 0.73018(16) 0.81379(15) 0.0582(6) Uani 1 1 d . . . . .
C1 C 0.1436(2) 0.07096(19) 0.56988(18) 0.0670(9) Uani 1 1 d . . . . .
C49 C 0.2077(2) 0.0774(2) 0.5633(2) 0.0817(10) Uani 1 1 d . . . . .
H49 H 0.2298 0.1354 0.5704 0.098 Uiso 1 1 calc R U . . .
C3 C 0.2393(2) -0.0028(3) 0.5462(2) 0.1051(13) Uani 1 1 d . . . . .
H3 H 0.2825 0.0017 0.5408 0.126 Uiso 1 1 calc R U . . .
C50 C 0.2086(3) -0.0872(3) 0.5374(3) 0.1138(17) Uani 1 1 d . . . . .
H50 H 0.2308 -0.1406 0.5263 0.137 Uiso 1 1 calc R U . . .
C5 C 0.1448(3) -0.0954(3) 0.5447(2) 0.1049(15) Uani 1 1 d . . . . .
H5 H 0.1239 -0.1542 0.5391 0.126 Uiso 1 1 calc R U . . .
C6 C 0.1113(2) -0.0154(2) 0.5604(2) 0.0856(11) Uani 1 1 d . . . . .
H6 H 0.0677 -0.0200 0.5645 0.103 Uiso 1 1 calc R U . . .
C7 C 0.11270(14) 0.26782(18) 0.51056(16) 0.0508(7) Uani 1 1 d . . . . .
C8 C 0.11455(12) 0.36376(17) 0.53186(16) 0.0425(6) Uani 1 1 d . . . . .
C9 C 0.11886(11) 0.42832(17) 0.46493(16) 0.0450(6) Uani 1 1 d . . . . .
H9 H 0.1177 0.4927 0.4764 0.054 Uiso 1 1 calc R U . . .
C10 C 0.12483(12) 0.39785(18) 0.38225(16) 0.0476(6) Uani 1 1 d . . . . .
C11 C 0.12612(14) 0.30285(19) 0.36325(17) 0.0574(7) Uani 1 1 d . . . . .
H11 H 0.1322 0.2826 0.3082 0.069 Uiso 1 1 calc R U . . .
C12 C 0.11838(15) 0.23907(19) 0.42636(17) 0.0596(8) Uani 1 1 d . . . . .
H12 H 0.1169 0.1750 0.4125 0.072 Uiso 1 1 calc R U . . .
C13 C 0.11543(13) 0.39939(16) 0.62473(16) 0.0448(6) Uani 1 1 d . . . . .
C14 C 0.05780(15) 0.43960(18) 0.63519(19) 0.0566(7) Uani 1 1 d . . . . .
H14 H 0.0174 0.4410 0.5847 0.068 Uiso 1 1 calc R U . . .
C15 C 0.05967(17) 0.4778(2) 0.7198(2) 0.0667(8) Uani 1 1 d . . . . .
H15 H 0.0205 0.5040 0.7265 0.080 Uiso 1 1 calc R U . . .
C16 C 0.11940(18) 0.47689(19) 0.7939(2) 0.0640(8) Uani 1 1 d . . . . .
H16 H 0.1205 0.5031 0.8506 0.077 Uiso 1 1 calc R U . . .
C17 C 0.17741(16) 0.43809(18) 0.78558(18) 0.0566(7) Uani 1 1 d . . . . .
H17 H 0.2176 0.4380 0.8364 0.068 Uiso 1 1 calc R U . . .
C18 C 0.17605(13) 0.39869(16) 0.70074(16) 0.0458(6) Uani 1 1 d . . . . .
C19 C 0.29811(14) 0.35086(18) 0.74544(19) 0.0551(7) Uani 1 1 d . . . . .
C20 C 0.34506(14) 0.30921(18) 0.6992(2) 0.0558(7) Uani 1 1 d . . . . .
N21 N 0.31679(13) 0.27551(17) 0.61329(17) 0.0663(6) Uani 1 1 d . . . . .
C22 C 0.3587(2) 0.2368(2) 0.5723(3) 0.0837(10) Uani 1 1 d . . . . .
H22 H 0.3401 0.2122 0.5123 0.100 Uiso 1 1 calc R U . . .
C23 C 0.4284(2) 0.2322(3) 0.6164(3) 0.0944(12) Uani 1 1 d . . . . .
H23 H 0.4562 0.2046 0.5865 0.113 Uiso 1 1 calc R U . . .
C24 C 0.45589(19) 0.2683(3) 0.7036(3) 0.0931(11) Uani 1 1 d . . . . .
H24 H 0.5028 0.2665 0.7340 0.112 Uiso 1 1 calc R U . . .
C25 C 0.41415(17) 0.3069(2) 0.7463(2) 0.0735(9) Uani 1 1 d . . . . .
H25 H 0.4320 0.3314 0.8064 0.088 Uiso 1 1 calc R U . . .
C26 C 0.37385(12) 0.64372(17) 0.82736(16) 0.0423(6) Uani 1 1 d . . . . .
C27 C 0.39367(12) 0.58202(18) 0.90305(17) 0.0494(6) Uani 1 1 d . . . . .
H27 H 0.3946 0.5174 0.8927 0.059 Uiso 1 1 calc R U . . .
C28 C 0.41180(13) 0.61592(19) 0.99278(16) 0.0518(7) Uani 1 1 d . . . . .
C29 C 0.40936(15) 0.71050(19) 1.01032(18) 0.0586(7) Uani 1 1 d . . . . .
H29 H 0.4206 0.7325 1.0714 0.070 Uiso 1 1 calc R U . . .
C30 C 0.39013(13) 0.77231(19) 0.93641(17) 0.0528(7) Uani 1 1 d . . . . .
H30 H 0.3882 0.8366 0.9478 0.063 Uiso 1 1 calc R U . . .
C31 C 0.35394(12) 0.60547(16) 0.73051(16) 0.0429(6) Uani 1 1 d . . . . .
C32 C 0.28626(13) 0.60771(17) 0.67095(16) 0.0453(6) Uani 1 1 d . . . . .
C33 C 0.17116(13) 0.66583(17) 0.66322(17) 0.0468(6) Uani 1 1 d . . . . .
C34 C 0.13932(13) 0.71117(17) 0.72745(17) 0.0473(6) Uani 1 1 d . . . . .
C35 C 0.15414(17) 0.7691(2) 0.8730(2) 0.0676(8) Uani 1 1 d . . . . .
H35 H 0.1831 0.7837 0.9328 0.081 Uiso 1 1 calc R U . . .
C36 C 0.08711(18) 0.7888(2) 0.8517(2) 0.0740(9) Uani 1 1 d . . . . .
H36 H 0.0704 0.8148 0.8962 0.089 Uiso 1 1 calc R U . . .
C37 C 0.04466(17) 0.7697(2) 0.7639(3) 0.0814(10) Uani 1 1 d . . . . .
H37 H -0.0017 0.7832 0.7470 0.098 Uiso 1 1 calc R U . . .
C38 C 0.07097(15) 0.7300(2) 0.7000(2) 0.0671(8) Uani 1 1 d . . . . .
H38 H 0.0428 0.7164 0.6395 0.080 Uiso 1 1 calc R U . . .
C39 C 0.26899(15) 0.57097(18) 0.58112(17) 0.0555(7) Uani 1 1 d . . . . .
H39 H 0.2240 0.5736 0.5411 0.067 Uiso 1 1 calc R U . . .
C40 C 0.31825(17) 0.53079(19) 0.55152(19) 0.0630(8) Uani 1 1 d . . . . .
H40 H 0.3064 0.5058 0.4915 0.076 Uiso 1 1 calc R U . . .
C41 C 0.38458(16) 0.5270(2) 0.6092(2) 0.0631(8) Uani 1 1 d . . . . .
H41 H 0.4177 0.4995 0.5886 0.076 Uiso 1 1 calc R U . . .
C42 C 0.40217(14) 0.56419(18) 0.69783(18) 0.0560(7) Uani 1 1 d . . . . .
H42 H 0.4474 0.5616 0.7367 0.067 Uiso 1 1 calc R U . . .
C43 C 0.36198(14) 0.94424(17) 0.79856(17) 0.0520(7) Uani 1 1 d . . . . .
C44 C 0.42606(17) 0.9793(2) 0.8429(3) 0.0848(10) Uani 1 1 d . . . . .
H44 H 0.4644 0.9431 0.8476 0.102 Uiso 1 1 calc R U . . .
C45 C 0.4330(2) 1.0694(3) 0.8807(3) 0.0984(12) Uani 1 1 d . . . . .
H45 H 0.4762 1.0933 0.9123 0.118 Uiso 1 1 calc R U . . .
C46 C 0.3765(3) 1.1231(2) 0.8714(3) 0.0880(11) Uani 1 1 d . . . . .
H46 H 0.3813 1.1838 0.8961 0.106 Uiso 1 1 calc R U . . .
C47 C 0.3138(2) 1.0883(2) 0.8268(2) 0.0828(10) Uani 1 1 d . . . . .
H47 H 0.2756 1.1254 0.8203 0.099 Uiso 1 1 calc R U . . .
C48 C 0.30574(17) 0.9981(2) 0.7906(2) 0.0660(8) Uani 1 1 d . . . . .
H48 H 0.2622 0.9741 0.7609 0.079 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 C1 1.917(3) . ?
Se1 C7 1.910(2) . ?
Se2 C2 1.918(2) . ?
Se2 C43 1.916(3) . ?
Cl1 C10 1.735(2) . ?
Cl2 C28 1.742(2) . ?
O1 C19 1.216(3) . ?
O2 C33 1.220(3) . ?
N1 H1 0.8600 . ?
N1 C18 1.402(3) . ?
N1 C19 1.344(3) . ?
C2 C26 1.399(3) . ?
C2 C30 1.383(3) . ?
N3 H3A 0.8600 . ?
N3 C32 1.402(3) . ?
N3 C33 1.342(3) . ?
N4 C34 1.338(3) . ?
N4 C35 1.329(3) . ?
C1 C49 1.369(5) . ?
C1 C6 1.380(4) . ?
C49 H49 0.9300 . ?
C49 C3 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C50 1.342(6) . ?
C50 H50 0.9300 . ?
C50 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(3) . ?
C7 C12 1.381(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.490(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(3) . ?
C10 C11 1.379(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(3) . ?
C13 C18 1.397(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(3) . ?
C19 C20 1.498(4) . ?
C20 N21 1.327(3) . ?
C20 C25 1.375(4) . ?
N21 C22 1.342(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.354(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.356(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(3) . ?
C26 C31 1.489(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(3) . ?
C28 C29 1.371(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.373(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(3) . ?
C31 C42 1.385(3) . ?
C32 C39 1.389(3) . ?
C33 C34 1.491(4) . ?
C34 C38 1.367(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.350(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.358(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.370(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(4) . ?
C43 C48 1.367(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.367(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.345(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(4) . ?
C48 H48 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
C7 Se1 C1 100.18(12) . . ?
C43 Se2 C2 101.20(10) . . ?
C18 N1 H1 114.9 . . ?
C19 N1 H1 114.9 . . ?
C19 N1 C18 130.2(2) . . ?
C26 C2 Se2 116.90(17) . . ?
C30 C2 Se2 123.29(18) . . ?
C30 C2 C26 119.8(2) . . ?
C32 N3 H3A 114.6 . . ?
C33 N3 H3A 114.6 . . ?
C33 N3 C32 130.7(2) . . ?
C35 N4 C34 117.2(3) . . ?
C49 C1 Se1 120.8(2) . . ?
C49 C1 C6 120.1(3) . . ?
C6 C1 Se1 119.0(3) . . ?
C1 C49 H49 120.2 . . ?
C1 C49 C3 119.5(4) . . ?
C3 C49 H49 120.2 . . ?
C49 C3 H3 119.6 . . ?
C50 C3 C49 120.9(5) . . ?
C50 C3 H3 119.6 . . ?
C3 C50 H50 119.7 . . ?
C3 C50 C5 120.5(4) . . ?
C5 C50 H50 119.7 . . ?
C50 C5 H5 120.1 . . ?
C50 C5 C6 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 Se1 118.27(18) . . ?
C12 C7 Se1 121.90(19) . . ?
C12 C7 C8 119.8(2) . . ?
C7 C8 C13 122.7(2) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C13 118.8(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 Cl1 119.6(2) . . ?
C9 C10 C11 120.9(2) . . ?
C11 C10 Cl1 119.6(2) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C8 120.6(2) . . ?
C14 C13 C18 119.1(2) . . ?
C18 C13 C8 120.2(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 N1 117.3(2) . . ?
C17 C18 N1 123.0(2) . . ?
C17 C18 C13 119.7(2) . . ?
O1 C19 N1 125.9(3) . . ?
O1 C19 C20 121.6(3) . . ?
N1 C19 C20 112.4(2) . . ?
N21 C20 C19 117.1(2) . . ?
N21 C20 C25 123.2(3) . . ?
C25 C20 C19 119.7(3) . . ?
C20 N21 C22 117.2(3) . . ?
N21 C22 H22 118.9 . . ?
N21 C22 C23 122.1(3) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 H25 120.5 . . ?
C24 C25 C20 119.0(3) . . ?
C24 C25 H25 120.5 . . ?
C2 C26 C31 122.0(2) . . ?
C27 C26 C2 118.4(2) . . ?
C27 C26 C31 119.6(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 Cl2 119.2(2) . . ?
C29 C28 Cl2 119.6(2) . . ?
C29 C28 C27 121.3(2) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(2) . . ?
C30 C29 H29 120.5 . . ?
C2 C30 H30 119.5 . . ?
C29 C30 C2 121.1(2) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C26 121.3(2) . . ?
C42 C31 C26 120.6(2) . . ?
C42 C31 C32 118.1(2) . . ?
C31 C32 N3 117.6(2) . . ?
C39 C32 N3 122.2(2) . . ?
C39 C32 C31 120.2(2) . . ?
O2 C33 N3 125.6(2) . . ?
O2 C33 C34 122.1(2) . . ?
N3 C33 C34 112.3(2) . . ?
N4 C34 C33 115.9(2) . . ?
N4 C34 C38 122.3(3) . . ?
C38 C34 C33 121.7(2) . . ?
N4 C35 H35 117.9 . . ?
N4 C35 C36 124.2(3) . . ?
C36 C35 H35 117.9 . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(3) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(3) . . ?
C38 C37 H37 120.3 . . ?
C34 C38 C37 118.6(3) . . ?
C34 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C32 C39 H39 120.1 . . ?
C40 C39 C32 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C31 C42 H42 119.3 . . ?
C41 C42 C31 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C44 C43 Se2 121.0(2) . . ?
C48 C43 Se2 118.6(2) . . ?
C48 C43 C44 120.2(3) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 119.7(3) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?

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 C1 C49 C3 177.5(2) . . . . ?
Se1 C1 C6 C5 -176.5(2) . . . . ?
Se1 C7 C8 C9 -175.10(18) . . . . ?
Se1 C7 C8 C13 7.9(3) . . . . ?
Se1 C7 C12 C11 178.4(2) . . . . ?
Se2 C2 C26 C27 177.64(18) . . . . ?
Se2 C2 C26 C31 -2.2(3) . . . . ?
Se2 C2 C30 C29 -177.8(2) . . . . ?
Se2 C43 C44 C45 176.5(3) . . . . ?
Se2 C43 C48 C47 -175.2(2) . . . . ?
Cl1 C10 C11 C12 -177.8(2) . . . . ?
Cl2 C28 C29 C30 179.5(2) . . . . ?
O1 C19 C20 N21 170.5(3) . . . . ?
O1 C19 C20 C25 -9.2(4) . . . . ?
O2 C33 C34 N4 -175.1(2) . . . . ?
O2 C33 C34 C38 6.3(4) . . . . ?
N1 C19 C20 N21 -9.1(3) . . . . ?
N1 C19 C20 C25 171.3(2) . . . . ?
C2 C26 C27 C28 0.6(4) . . . . ?
C2 C26 C31 C32 -70.5(3) . . . . ?
C2 C26 C31 C42 111.2(3) . . . . ?
N3 C32 C39 C40 -177.1(2) . . . . ?
N3 C33 C34 N4 4.2(3) . . . . ?
N3 C33 C34 C38 -174.4(2) . . . . ?
N4 C34 C38 C37 -0.3(4) . . . . ?
N4 C35 C36 C37 -1.4(5) . . . . ?
C1 C49 C3 C50 -1.1(5) . . . . ?
C49 C1 C6 C5 0.3(4) . . . . ?
C49 C3 C50 C5 0.4(6) . . . . ?
C3 C50 C5 C6 0.6(6) . . . . ?
C50 C5 C6 C1 -1.0(5) . . . . ?
C6 C1 C49 C3 0.7(5) . . . . ?
C7 C8 C9 C10 -3.5(4) . . . . ?
C7 C8 C13 C14 -105.7(3) . . . . ?
C7 C8 C13 C18 79.0(3) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C8 C9 C10 Cl1 -178.87(19) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C8 C13 C14 C15 -176.1(2) . . . . ?
C8 C13 C18 N1 -2.5(3) . . . . ?
C8 C13 C18 C17 175.6(2) . . . . ?
C9 C8 C13 C14 77.3(3) . . . . ?
C9 C8 C13 C18 -98.0(3) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C10 C11 C12 C7 -3.2(4) . . . . ?
C12 C7 C8 C9 3.0(4) . . . . ?
C12 C7 C8 C13 -174.0(2) . . . . ?
C13 C8 C9 C10 173.7(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C13 C18 N1 -178.0(2) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 N1 178.2(2) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C18 N1 C19 O1 3.3(5) . . . . ?
C18 N1 C19 C20 -177.2(2) . . . . ?
C18 C13 C14 C15 -0.7(4) . . . . ?
C19 N1 C18 C13 179.3(3) . . . . ?
C19 N1 C18 C17 1.2(4) . . . . ?
C19 C20 N21 C22 -178.9(3) . . . . ?
C19 C20 C25 C24 179.5(3) . . . . ?
C20 N21 C22 C23 -0.4(5) . . . . ?
N21 C20 C25 C24 -0.1(5) . . . . ?
N21 C22 C23 C24 -0.4(6) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C23 C24 C25 C20 -0.7(5) . . . . ?
C25 C20 N21 C22 0.7(4) . . . . ?
C26 C2 C30 C29 2.4(4) . . . . ?
C26 C27 C28 Cl2 -179.63(19) . . . . ?
C26 C27 C28 C29 1.6(4) . . . . ?
C26 C31 C32 N3 -1.1(3) . . . . ?
C26 C31 C32 C39 -179.6(2) . . . . ?
C26 C31 C42 C41 178.9(2) . . . . ?
C27 C26 C31 C32 109.6(3) . . . . ?
C27 C26 C31 C42 -68.6(3) . . . . ?
C27 C28 C29 C30 -1.8(4) . . . . ?
C28 C29 C30 C2 -0.2(4) . . . . ?
C30 C2 C26 C27 -2.5(4) . . . . ?
C30 C2 C26 C31 177.7(2) . . . . ?
C31 C26 C27 C28 -179.6(2) . . . . ?
C31 C32 C39 C40 1.3(4) . . . . ?
C32 N3 C33 O2 2.6(4) . . . . ?
C32 N3 C33 C34 -176.7(2) . . . . ?
C32 C31 C42 C41 0.6(4) . . . . ?
C32 C39 C40 C41 -0.5(4) . . . . ?
C33 N3 C32 C31 172.2(2) . . . . ?
C33 N3 C32 C39 -9.3(4) . . . . ?
C33 C34 C38 C37 178.2(3) . . . . ?
C34 N4 C35 C36 1.2(4) . . . . ?
C35 N4 C34 C33 -178.9(2) . . . . ?
C35 N4 C34 C38 -0.2(4) . . . . ?
C35 C36 C37 C38 0.8(5) . . . . ?
C36 C37 C38 C34 0.0(5) . . . . ?
C39 C40 C41 C42 -0.2(4) . . . . ?
C40 C41 C42 C31 0.2(4) . . . . ?
C42 C31 C32 N3 177.2(2) . . . . ?
C42 C31 C32 C39 -1.3(4) . . . . ?
C43 C44 C45 C46 -1.6(6) . . . . ?
C44 C43 C48 C47 0.5(4) . . . . ?
C44 C45 C46 C47 0.9(6) . . . . ?
C45 C46 C47 C48 0.6(5) . . . . ?
C46 C47 C48 C43 -1.3(5) . . . . ?
C48 C43 C44 C45 0.9(5) . . . . ?

_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_mo_glh_mwb_zyh_1_265a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2256297'
loop_
_audit_author_name
_audit_author_address
'Wenbo Ma'
;Sichuan Industrial Institute of Antibiotics, Chengdu University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_date             2022-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N2 O Se'
_chemical_formula_sum            'C24 H18 N2 O Se'
_chemical_formula_weight         429.36
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2884(10)
_cell_length_b                   12.8941(9)
_cell_length_c                   21.3671(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.412(3)
_cell_angle_gamma                90
_cell_volume                     4040.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8576
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.655
_cell_measurement_theta_min      2.488
_shelx_estimated_absorpt_T_max   0.448
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.6691.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.51
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         1.987
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_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                5176
_reflns_number_total             9312
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00145(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      0.996
_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)+(0.0310P)²+0.9101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6A), C1(H1), C2(H2), C3(H3A), C4(H4), C6(H6), C7(H7), C8(H8),
 C9(H9), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46)
;
_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 0.61258(2) 0.50688(2) 0.06248(2) 0.06836(13) Uani 1 1 d . . . . .
Se2 Se 0.63810(2) 0.36983(2) 0.55549(2) 0.05915(11) Uani 1 1 d . . . . .
O1 O 0.54186(18) 0.78244(18) 0.23833(11) 0.0903(8) Uani 1 1 d . . . . .
O2 O 0.55002(18) 0.67182(19) 0.71541(13) 0.1000(9) Uani 1 1 d . . . . .
C36 C 0.73724(18) 0.5434(2) 0.10318(13) 0.0489(7) Uani 1 1 d . . . . .
C48 C 0.75834(17) 0.64803(19) 0.11374(12) 0.0421(6) Uani 1 1 d . . . . .
N3 N 0.63815(15) 0.69860(17) 0.19110(11) 0.0500(6) Uani 1 1 d . . . . .
H3 H 0.6760 0.6477 0.1976 0.060 Uiso 1 1 calc R U . . .
N4 N 0.66921(17) 0.55282(18) 0.28258(12) 0.0564(6) Uani 1 1 d . . . . .
C5 C 0.75732(18) 0.4091(2) 0.60829(13) 0.0452(6) Uani 1 1 d . . . . .
N6 N 0.64014(17) 0.57216(18) 0.67137(13) 0.0611(7) Uani 1 1 d . . . . .
H6A H 0.6701 0.5148 0.6778 0.073 Uiso 1 1 calc R U . . .
C1 C 0.84942(19) 0.6752(2) 0.14062(13) 0.0517(7) Uani 1 1 d . . . . .
H1 H 0.8650 0.7449 0.1476 0.062 Uiso 1 1 calc R U . . .
C2 C 0.9167(2) 0.6014(2) 0.15703(15) 0.0615(8) Uani 1 1 d . . . . .
H2 H 0.9773 0.6210 0.1746 0.074 Uiso 1 1 calc R U . . .
C3 C 0.8942(2) 0.4984(2) 0.14737(17) 0.0681(9) Uani 1 1 d . . . . .
H3A H 0.9396 0.4482 0.1593 0.082 Uiso 1 1 calc R U . . .
C4 C 0.8055(2) 0.4691(2) 0.12035(16) 0.0639(9) Uani 1 1 d . . . . .
H4 H 0.7909 0.3992 0.1135 0.077 Uiso 1 1 calc R U . . .
C47 C 0.68728(18) 0.73092(19) 0.09526(13) 0.0456(7) Uani 1 1 d . . . . .
C6 C 0.6787(2) 0.7874(2) 0.03897(15) 0.0620(8) Uani 1 1 d . . . . .
H6 H 0.7146 0.7696 0.0120 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6188(2) 0.8691(3) 0.02152(17) 0.0736(10) Uani 1 1 d . . . . .
H7 H 0.6144 0.9062 -0.0166 0.088 Uiso 1 1 calc R U . . .
C8 C 0.5661(2) 0.8945(2) 0.06128(17) 0.0707(9) Uani 1 1 d . . . . .
H8 H 0.5259 0.9501 0.0502 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5711(2) 0.8397(2) 0.11737(15) 0.0600(8) Uani 1 1 d . . . . .
H9 H 0.5342 0.8577 0.1436 0.072 Uiso 1 1 calc R U . . .
C10 C 0.63191(19) 0.75691(19) 0.13467(13) 0.0466(7) Uani 1 1 d . . . . .
C11 C 0.5934(2) 0.7109(2) 0.23666(14) 0.0542(7) Uani 1 1 d . . . . .
C12 C 0.61149(18) 0.6274(2) 0.28756(13) 0.0481(7) Uani 1 1 d . . . . .
C13 C 0.6844(2) 0.4789(2) 0.32789(16) 0.0691(9) Uani 1 1 d . . . . .
H13 H 0.7244 0.4258 0.3254 0.083 Uiso 1 1 calc R U . . .
C14 C 0.6448(3) 0.4761(3) 0.37798(16) 0.0703(9) Uani 1 1 d . . . . .
H14 H 0.6585 0.4232 0.4088 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5853(2) 0.5522(3) 0.38140(16) 0.0729(10) Uani 1 1 d . . . . .
H15 H 0.5561 0.5517 0.4141 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5689(2) 0.6300(3) 0.33584(15) 0.0659(9) Uani 1 1 d . . . . .
H16 H 0.5293 0.6839 0.3377 0.079 Uiso 1 1 calc R U . . .
C17 C 0.61696(19) 0.3684(2) 0.09471(16) 0.0581(8) Uani 1 1 d . . . . .
C18 C 0.6318(2) 0.3502(3) 0.15977(18) 0.0766(10) Uani 1 1 d . . . . .
H18 H 0.6380 0.4057 0.1885 0.092 Uiso 1 1 calc R U . . .
C19 C 0.6378(3) 0.2501(4) 0.1831(2) 0.0941(12) Uani 1 1 d . . . . .
H19 H 0.6483 0.2381 0.2276 0.113 Uiso 1 1 calc R U . . .
C20 C 0.6283(3) 0.1687(3) 0.1410(3) 0.0980(14) Uani 1 1 d . . . . .
H20 H 0.6323 0.1011 0.1567 0.118 Uiso 1 1 calc R U . . .
C21 C 0.6132(3) 0.1861(3) 0.0767(3) 0.1024(14) Uani 1 1 d . . . . .
H21 H 0.6072 0.1304 0.0482 0.123 Uiso 1 1 calc R U . . .
C22 C 0.6067(3) 0.2856(3) 0.05296(19) 0.0852(11) Uani 1 1 d . . . . .
H22 H 0.5952 0.2970 0.0084 0.102 Uiso 1 1 calc R U . . .
C23 C 0.77791(18) 0.5150(2) 0.61487(13) 0.0465(7) Uani 1 1 d . . . . .
C24 C 0.86450(19) 0.5442(2) 0.65115(14) 0.0553(8) Uani 1 1 d . . . . .
H24 H 0.8792 0.6143 0.6556 0.066 Uiso 1 1 calc R U . . .
C25 C 0.9292(2) 0.4722(2) 0.68080(16) 0.0619(8) Uani 1 1 d . . . . .
H25 H 0.9871 0.4935 0.7049 0.074 Uiso 1 1 calc R U . . .
C26 C 0.9078(2) 0.3679(2) 0.67452(16) 0.0631(8) Uani 1 1 d . . . . .
H26 H 0.9510 0.3188 0.6949 0.076 Uiso 1 1 calc R U . . .
C27 C 0.8228(2) 0.3368(2) 0.63812(14) 0.0558(8) Uani 1 1 d . . . . .
H27 H 0.8090 0.2665 0.6335 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7098(2) 0.5967(2) 0.58557(14) 0.0523(7) Uani 1 1 d . . . . .
C29 C 0.7153(2) 0.6494(2) 0.53060(16) 0.0738(10) Uani 1 1 d . . . . .
H29 H 0.7589 0.6299 0.5101 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6568(3) 0.7311(3) 0.5055(2) 0.0925(13) Uani 1 1 d . . . . .
H30 H 0.6622 0.7671 0.4691 0.111 Uiso 1 1 calc R U . . .
C31 C 0.5923(3) 0.7578(3) 0.5343(2) 0.0903(13) Uani 1 1 d . . . . .
H31 H 0.5525 0.8118 0.5169 0.108 Uiso 1 1 calc R U . . .
C32 C 0.5838(2) 0.7073(2) 0.58871(19) 0.0756(10) Uani 1 1 d . . . . .
H32 H 0.5387 0.7269 0.6078 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6433(2) 0.6261(2) 0.61542(15) 0.0567(8) Uani 1 1 d . . . . .
C34 C 0.5978(2) 0.5954(3) 0.71682(17) 0.0661(9) Uani 1 1 d . . . . .
C35 C 0.6143(2) 0.5182(3) 0.77052(17) 0.0639(8) Uani 1 1 d . . . . .
N36 N 0.66045(19) 0.4333(2) 0.76384(14) 0.0715(8) Uani 1 1 d . . . . .
C37 C 0.6763(3) 0.3638(3) 0.8117(2) 0.0919(12) Uani 1 1 d . . . . .
H37 H 0.7088 0.3043 0.8077 0.110 Uiso 1 1 calc R U . . .
C38 C 0.6476(3) 0.3750(4) 0.8663(2) 0.1118(15) Uani 1 1 d . . . . .
H38 H 0.6597 0.3240 0.8984 0.134 Uiso 1 1 calc R U . . .
C39 C 0.6013(4) 0.4619(5) 0.8726(2) 0.1220(17) Uani 1 1 d . . . . .
H39 H 0.5815 0.4717 0.9095 0.146 Uiso 1 1 calc R U . . .
C40 C 0.5838(3) 0.5355(4) 0.8241(2) 0.0957(13) Uani 1 1 d . . . . .
H40 H 0.5519 0.5957 0.8276 0.115 Uiso 1 1 calc R U . . .
C41 C 0.63778(18) 0.2287(2) 0.58312(15) 0.0521(7) Uani 1 1 d . . . . .
C42 C 0.6385(2) 0.1496(2) 0.53985(17) 0.0696(9) Uani 1 1 d . . . . .
H42 H 0.6409 0.1648 0.4978 0.083 Uiso 1 1 calc R U . . .
C43 C 0.6357(3) 0.0487(3) 0.5588(2) 0.0946(13) Uani 1 1 d . . . . .
H43 H 0.6356 -0.0045 0.5294 0.113 Uiso 1 1 calc R U . . .
C44 C 0.6330(3) 0.0254(3) 0.6196(3) 0.0962(14) Uani 1 1 d . . . . .
H44 H 0.6312 -0.0435 0.6319 0.115 Uiso 1 1 calc R U . . .
C45 C 0.6330(2) 0.1030(3) 0.6634(2) 0.0865(11) Uani 1 1 d . . . . .
H45 H 0.6315 0.0867 0.7055 0.104 Uiso 1 1 calc R U . . .
C46 C 0.6351(2) 0.2054(3) 0.64497(17) 0.0666(9) Uani 1 1 d . . . . .
H46 H 0.6347 0.2582 0.6745 0.080 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 C36 1.917(3) . ?
Se1 C17 1.909(3) . ?
Se2 C5 1.921(3) . ?
Se2 C41 1.914(3) . ?
O1 C11 1.220(3) . ?
O2 C34 1.222(3) . ?
C36 C48 1.390(3) . ?
C36 C4 1.388(4) . ?
C48 C1 1.393(4) . ?
C48 C47 1.495(3) . ?
N3 H3 0.8600 . ?
N3 C10 1.401(3) . ?
N3 C11 1.348(3) . ?
N4 C12 1.330(3) . ?
N4 C13 1.331(4) . ?
C5 C23 1.399(3) . ?
C5 C27 1.385(4) . ?
N6 H6A 0.8600 . ?
N6 C33 1.396(4) . ?
N6 C34 1.344(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9300 . ?
C47 C6 1.380(4) . ?
C47 C10 1.393(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(4) . ?
C11 C12 1.499(4) . ?
C12 C16 1.367(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.355(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(4) . ?
C17 C22 1.371(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.345(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(4) . ?
C23 C28 1.489(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(4) . ?
C28 C33 1.397(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.348(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(4) . ?
C34 C35 1.486(5) . ?
C35 N36 1.331(4) . ?
C35 C40 1.372(5) . ?
N36 C37 1.329(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.365(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.353(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.379(4) . ?
C41 C46 1.367(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.367(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.344(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.370(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(5) . ?
C46 H46 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
C17 Se1 C36 97.90(12) . . ?
C41 Se2 C5 98.89(12) . . ?
C48 C36 Se1 117.88(19) . . ?
C4 C36 Se1 121.8(2) . . ?
C4 C36 C48 120.3(3) . . ?
C36 C48 C1 118.1(2) . . ?
C36 C48 C47 122.2(2) . . ?
C1 C48 C47 119.7(2) . . ?
C10 N3 H3 115.4 . . ?
C11 N3 H3 115.4 . . ?
C11 N3 C10 129.3(2) . . ?
C12 N4 C13 116.3(3) . . ?
C23 C5 Se2 117.8(2) . . ?
C27 C5 Se2 122.4(2) . . ?
C27 C5 C23 119.9(3) . . ?
C33 N6 H6A 114.8 . . ?
C34 N6 H6A 114.8 . . ?
C34 N6 C33 130.4(3) . . ?
C48 C1 H1 119.3 . . ?
C2 C1 C48 121.4(3) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3A 119.8 . . ?
C36 C4 H4 119.9 . . ?
C3 C4 C36 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C6 C47 C48 119.4(2) . . ?
C6 C47 C10 118.4(3) . . ?
C10 C47 C48 122.2(2) . . ?
C47 C6 H6 118.9 . . ?
C7 C6 C47 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C47 C10 N3 119.1(2) . . ?
C47 C10 C9 119.8(3) . . ?
C9 C10 N3 121.1(3) . . ?
O1 C11 N3 125.0(3) . . ?
O1 C11 C12 120.7(3) . . ?
N3 C11 C12 114.3(2) . . ?
N4 C12 C11 116.9(2) . . ?
N4 C12 C16 123.1(3) . . ?
C16 C12 C11 120.0(3) . . ?
N4 C13 H13 117.9 . . ?
N4 C13 C14 124.2(3) . . ?
C14 C13 H13 117.9 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.9(3) . . ?
C16 C15 H15 120.6 . . ?
C12 C16 C15 119.2(3) . . ?
C12 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 Se1 120.5(2) . . ?
C18 C17 C22 119.0(3) . . ?
C22 C17 Se1 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.2(4) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C5 C23 C28 122.5(2) . . ?
C24 C23 C5 118.3(3) . . ?
C24 C23 C28 119.1(2) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C5 C27 H27 119.7 . . ?
C26 C27 C5 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C23 120.2(3) . . ?
C29 C28 C33 118.8(3) . . ?
C33 C28 C23 120.8(3) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
N6 C33 C28 117.5(3) . . ?
N6 C33 C32 123.1(3) . . ?
C28 C33 C32 119.4(3) . . ?
O2 C34 N6 124.7(3) . . ?
O2 C34 C35 122.0(3) . . ?
N6 C34 C35 113.4(3) . . ?
N36 C35 C34 116.6(3) . . ?
N36 C35 C40 122.6(4) . . ?
C40 C35 C34 120.8(3) . . ?
C37 N36 C35 117.3(3) . . ?
N36 C37 H37 118.2 . . ?
N36 C37 C38 123.5(4) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.5(5) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(4) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 118.4(4) . . ?
C35 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C42 C41 Se2 119.7(2) . . ?
C46 C41 Se2 120.7(2) . . ?
C46 C41 C42 119.6(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(4) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 119.7(3) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?

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 C36 C48 C1 -177.2(2) . . . . ?
Se1 C36 C48 C47 0.8(4) . . . . ?
Se1 C36 C4 C3 177.8(3) . . . . ?
Se1 C17 C18 C19 -178.0(3) . . . . ?
Se1 C17 C22 C21 177.6(3) . . . . ?
Se2 C5 C23 C24 -178.1(2) . . . . ?
Se2 C5 C23 C28 3.2(4) . . . . ?
Se2 C5 C27 C26 178.8(2) . . . . ?
Se2 C41 C42 C43 -178.1(3) . . . . ?
Se2 C41 C46 C45 178.6(2) . . . . ?
O1 C11 C12 N4 -179.3(3) . . . . ?
O1 C11 C12 C16 1.1(4) . . . . ?
O2 C34 C35 N36 174.0(3) . . . . ?
O2 C34 C35 C40 -6.7(5) . . . . ?
C36 C48 C1 C2 -0.7(4) . . . . ?
C36 C48 C47 C6 -101.6(3) . . . . ?
C36 C48 C47 C10 81.6(3) . . . . ?
C48 C36 C4 C3 -0.5(5) . . . . ?
C48 C1 C2 C3 -0.5(5) . . . . ?
C48 C47 C6 C7 -175.6(3) . . . . ?
C48 C47 C10 N3 -4.8(4) . . . . ?
C48 C47 C10 C9 175.5(3) . . . . ?
N3 C11 C12 N4 0.7(4) . . . . ?
N3 C11 C12 C16 -178.8(3) . . . . ?
N4 C12 C16 C15 -0.4(5) . . . . ?
N4 C13 C14 C15 1.1(5) . . . . ?
C5 C23 C24 C25 -0.6(4) . . . . ?
C5 C23 C28 C29 -105.2(3) . . . . ?
C5 C23 C28 C33 79.1(4) . . . . ?
N6 C34 C35 N36 -6.0(4) . . . . ?
N6 C34 C35 C40 173.3(3) . . . . ?
C1 C48 C47 C6 76.3(3) . . . . ?
C1 C48 C47 C10 -100.5(3) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C3 C4 C36 -0.8(5) . . . . ?
C4 C36 C48 C1 1.2(4) . . . . ?
C4 C36 C48 C47 179.2(3) . . . . ?
C47 C48 C1 C2 -178.7(3) . . . . ?
C47 C6 C7 C8 -0.3(5) . . . . ?
C6 C47 C10 N3 178.4(2) . . . . ?
C6 C47 C10 C9 -1.3(4) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 N3 -179.3(3) . . . . ?
C8 C9 C10 C47 0.4(4) . . . . ?
C10 N3 C11 O1 -5.2(5) . . . . ?
C10 N3 C11 C12 174.8(2) . . . . ?
C10 C47 C6 C7 1.3(5) . . . . ?
C11 N3 C10 C47 178.4(3) . . . . ?
C11 N3 C10 C9 -2.0(4) . . . . ?
C11 C12 C16 C15 179.1(3) . . . . ?
C12 N4 C13 C14 -0.1(5) . . . . ?
C13 N4 C12 C11 -179.7(3) . . . . ?
C13 N4 C12 C16 -0.2(4) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C12 1.4(5) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C17 C22 C21 -1.3(5) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C20 C21 C22 C17 1.1(6) . . . . ?
C22 C17 C18 C19 1.0(5) . . . . ?
C23 C5 C27 C26 0.4(4) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C23 C28 C29 C30 -175.1(3) . . . . ?
C23 C28 C33 N6 -3.5(4) . . . . ?
C23 C28 C33 C32 176.3(3) . . . . ?
C24 C23 C28 C29 76.1(4) . . . . ?
C24 C23 C28 C33 -99.6(3) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C5 -1.0(5) . . . . ?
C27 C5 C23 C24 0.4(4) . . . . ?
C27 C5 C23 C28 -178.3(3) . . . . ?
C28 C23 C24 C25 178.2(3) . . . . ?
C28 C29 C30 C31 -1.6(5) . . . . ?
C29 C28 C33 N6 -179.3(3) . . . . ?
C29 C28 C33 C32 0.5(4) . . . . ?
C29 C30 C31 C32 1.1(6) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C31 C32 C33 N6 178.8(3) . . . . ?
C31 C32 C33 C28 -0.9(5) . . . . ?
C33 N6 C34 O2 2.0(5) . . . . ?
C33 N6 C34 C35 -178.0(3) . . . . ?
C33 C28 C29 C30 0.8(5) . . . . ?
C34 N6 C33 C28 165.0(3) . . . . ?
C34 N6 C33 C32 -14.8(5) . . . . ?
C34 C35 N36 C37 179.6(3) . . . . ?
C34 C35 C40 C39 -179.6(4) . . . . ?
C35 N36 C37 C38 0.3(6) . . . . ?
N36 C35 C40 C39 -0.3(6) . . . . ?
N36 C37 C38 C39 -0.7(7) . . . . ?
C37 C38 C39 C40 0.6(8) . . . . ?
C38 C39 C40 C35 -0.1(7) . . . . ?
C40 C35 N36 C37 0.2(5) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
C42 C41 C46 C45 -0.1(5) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C44 C45 C46 C41 -0.4(5) . . . . ?
C46 C41 C42 C43 0.6(5) . . . . ?

_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_mo_glh_mwb_zyh_3_301a_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2256298'
loop_
_audit_author_name
_audit_author_address
'Wenbo Ma'
;Sichuan Industrial Institute of Antibiotics, Chengdu University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H15 N Se'
_chemical_formula_sum            'C22 H15 N Se'
_chemical_formula_weight         372.31
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   8.3047(2)
_cell_length_b                   18.4642(6)
_cell_length_c                   21.7070(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3328.54(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6745
_cell_measurement_temperature    281(2)
_cell_measurement_theta_max      25.966
_cell_measurement_theta_min      2.206
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1308 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.7065.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39085
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      281.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_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                2117
_reflns_number_total             2915
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.026
_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)+(0.0307P)²+1.1471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0794
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_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 0.15171(4) 0.41730(2) 0.31135(2) 0.06171(13) Uani 1 1 d . . . . .
N1 N 0.1935(3) 0.45145(13) 0.45816(12) 0.0522(6) Uani 1 1 d . . . . .
C1 C 0.0724(3) 0.36869(14) 0.38331(12) 0.0484(6) Uani 1 1 d . . . . .
C2 C -0.0189(3) 0.30719(15) 0.37210(14) 0.0588(7) Uani 1 1 d . . . . .
H2 H -0.0391 0.2934 0.3316 0.071 Uiso 1 1 calc R U . . .
C3 C -0.0801(4) 0.26634(15) 0.41937(17) 0.0671(8) Uani 1 1 d . . . . .
H3 H -0.1405 0.2251 0.4109 0.080 Uiso 1 1 calc R U . . .
C4 C -0.0518(4) 0.28652(17) 0.47905(16) 0.0687(9) Uani 1 1 d . . . . .
H4 H -0.0947 0.2596 0.5113 0.082 Uiso 1 1 calc R U . . .
C5 C 0.0408(3) 0.34710(15) 0.49133(14) 0.0581(7) Uani 1 1 d . . . . .
H5 H 0.0604 0.3602 0.5320 0.070 Uiso 1 1 calc R U . . .
C6 C 0.1050(3) 0.38860(14) 0.44402(13) 0.0468(6) Uani 1 1 d . . . . .
C7 C 0.3553(3) 0.46001(14) 0.43454(12) 0.0471(6) Uani 1 1 d . . . . .
C8 C 0.3837(3) 0.51450(14) 0.39229(12) 0.0464(6) Uani 1 1 d . . . . .
C9 C 0.5425(3) 0.52730(17) 0.37364(13) 0.0606(8) Uani 1 1 d . . . . .
H9 H 0.5649 0.5646 0.3462 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6658(3) 0.4847(2) 0.39593(15) 0.0702(9) Uani 1 1 d . . . . .
H10 H 0.7709 0.4931 0.3829 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6352(4) 0.43045(17) 0.43673(16) 0.0669(9) Uani 1 1 d . . . . .
H11 H 0.7190 0.4016 0.4511 0.080 Uiso 1 1 calc R U . . .
C12 C 0.4800(4) 0.41819(15) 0.45686(14) 0.0595(8) Uani 1 1 d . . . . .
H12 H 0.4595 0.3818 0.4854 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2465(3) 0.55571(14) 0.36569(11) 0.0437(6) Uani 1 1 d . . . . .
C14 C 0.2327(3) 0.62890(15) 0.37267(12) 0.0489(7) Uani 1 1 d . . . . .
H14 H 0.3100 0.6534 0.3956 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1050(3) 0.66878(14) 0.34625(12) 0.0471(6) Uani 1 1 d . . . . .
C16 C 0.0914(3) 0.74458(16) 0.35161(14) 0.0594(7) Uani 1 1 d . . . . .
H16 H 0.1660 0.7701 0.3751 0.071 Uiso 1 1 calc R U . . .
C17 C -0.0299(4) 0.78105(18) 0.32271(14) 0.0682(9) Uani 1 1 d . . . . .
H17 H -0.0370 0.8311 0.3265 0.082 Uiso 1 1 calc R U . . .
C18 C -0.1434(4) 0.7436(2) 0.28752(15) 0.0693(9) Uani 1 1 d . . . . .
H18 H -0.2247 0.7690 0.2675 0.083 Uiso 1 1 calc R U . . .
C19 C -0.1360(3) 0.67065(18) 0.28232(14) 0.0614(8) Uani 1 1 d . . . . .
H19 H -0.2139 0.6463 0.2596 0.074 Uiso 1 1 calc R U . . .
C20 C -0.0114(3) 0.63110(15) 0.31100(11) 0.0474(6) Uani 1 1 d . . . . .
C21 C 0.0039(3) 0.55527(15) 0.30456(11) 0.0516(7) Uani 1 1 d . . . . .
H21 H -0.0723 0.5301 0.2816 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1277(3) 0.51801(14) 0.33117(12) 0.0473(6) Uani 1 1 d . . . . .
H1 H 0.191(3) 0.4593(14) 0.4951(13) 0.042(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
Se1 C1 1.918(3) . ?
Se1 C22 1.919(3) . ?
N1 C6 1.407(3) . ?
N1 C7 1.447(3) . ?
N1 H1 0.82(3) . ?
C1 C2 1.387(4) . ?
C1 C6 1.395(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(4) . ?
C7 C8 1.382(4) . ?
C7 C12 1.380(4) . ?
C8 C9 1.400(3) . ?
C8 C13 1.486(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(4) . ?
C13 C22 1.421(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.412(4) . ?
C15 C16 1.409(4) . ?
C15 C20 1.416(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.353(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.411(4) . ?
C20 C21 1.413(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(4) . ?

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
C1 Se1 C22 103.59(11) . . ?
C6 N1 C7 119.9(2) . . ?
C6 N1 H1 110.3(18) . . ?
C7 N1 H1 110.8(17) . . ?
C2 C1 Se1 115.3(2) . . ?
C2 C1 C6 119.2(3) . . ?
C6 C1 Se1 125.39(19) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 N1 121.7(2) . . ?
C5 C6 N1 119.6(3) . . ?
C5 C6 C1 118.6(2) . . ?
C8 C7 N1 118.2(2) . . ?
C12 C7 N1 120.8(3) . . ?
C12 C7 C8 120.9(3) . . ?
C7 C8 C9 118.4(2) . . ?
C7 C8 C13 120.0(2) . . ?
C9 C8 C13 121.5(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C8 121.9(2) . . ?
C14 C13 C22 119.0(2) . . ?
C22 C13 C8 119.1(2) . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.3(2) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C20 118.4(2) . . ?
C16 C15 C14 123.0(3) . . ?
C16 C15 C20 118.6(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.0(3) . . ?
C19 C20 C21 122.4(3) . . ?
C21 C20 C15 118.6(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.2 . . ?
C13 C22 Se1 121.4(2) . . ?
C21 C22 Se1 118.16(19) . . ?
C21 C22 C13 119.9(2) . . ?

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 C1 C2 C3 178.5(2) . . . . ?
Se1 C1 C6 N1 4.6(4) . . . . ?
Se1 C1 C6 C5 -178.9(2) . . . . ?
N1 C7 C8 C9 174.2(2) . . . . ?
N1 C7 C8 C13 -8.5(4) . . . . ?
N1 C7 C12 C11 -175.7(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C1 C6 N1 -178.4(2) . . . . ?
C2 C1 C6 C5 -1.8(4) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 N1 177.6(3) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C6 N1 C7 C8 113.9(3) . . . . ?
C6 N1 C7 C12 -70.6(3) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C7 N1 C6 C1 -58.4(4) . . . . ?
C7 N1 C6 C5 125.1(3) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C7 C8 C13 C14 120.1(3) . . . . ?
C7 C8 C13 C22 -60.9(3) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C8 C13 C14 C15 178.4(2) . . . . ?
C8 C13 C22 Se1 -6.3(3) . . . . ?
C8 C13 C22 C21 -177.7(2) . . . . ?
C9 C8 C13 C14 -62.7(4) . . . . ?
C9 C8 C13 C22 116.3(3) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C7 1.4(4) . . . . ?
C12 C7 C8 C9 -1.3(4) . . . . ?
C12 C7 C8 C13 176.0(2) . . . . ?
C13 C8 C9 C10 -175.4(3) . . . . ?
C13 C14 C15 C16 -178.2(3) . . . . ?
C13 C14 C15 C20 -0.5(4) . . . . ?
C14 C13 C22 Se1 172.74(19) . . . . ?
C14 C13 C22 C21 1.3(4) . . . . ?
C14 C15 C16 C17 176.8(3) . . . . ?
C14 C15 C20 C19 -177.5(2) . . . . ?
C14 C15 C20 C21 0.9(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C15 C20 C21 C22 -0.2(4) . . . . ?
C16 C15 C20 C19 0.3(4) . . . . ?
C16 C15 C20 C21 178.7(2) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C18 C19 C20 C15 0.9(4) . . . . ?
C18 C19 C20 C21 -177.4(3) . . . . ?
C19 C20 C21 C22 178.1(2) . . . . ?
C20 C15 C16 C17 -0.9(4) . . . . ?
C20 C21 C22 Se1 -172.58(19) . . . . ?
C20 C21 C22 C13 -0.9(4) . . . . ?
C22 C13 C14 C15 -0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
