# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2155251'
_audit_update_record             
;
2022-02-28 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H38 N2 O Se'
_chemical_formula_weight         701.73

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0627(7)
_cell_length_b                   11.3393(8)
_cell_length_c                   16.4880(11)
_cell_angle_alpha                95.860(2)
_cell_angle_beta                 98.152(2)
_cell_angle_gamma                93.116(2)
_cell_volume                     1848.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11386
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      30.69

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.052
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77008
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         30.694
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11386
_reflns_number_gt                9031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²+0.7083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11386
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.33053(2) 1.30477(2) 0.27072(2) 0.02613(8) Uani 1 1 d . . . . .
O1 O 0.0691(3) 0.9836(2) 0.13493(12) 0.0526(6) Uani 1 1 d . . . . .
N1 N 0.1728(2) 1.12757(18) 0.52171(11) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.3578(2) 1.38892(19) -0.03046(12) 0.0285(4) Uani 1 1 d . . . . .
C1 C 0.2333(2) 1.18289(19) 0.31208(13) 0.0229(4) Uani 1 1 d . . . . .
C2 C 0.2429(2) 1.1925(2) 0.39807(13) 0.0252(4) Uani 1 1 d . . . . .
H2A H 0.298241 1.255057 0.431084 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1717(2) 1.1108(2) 0.43464(13) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.0939(3) 1.0166(2) 0.38698(15) 0.0321(5) Uani 1 1 d . . . . .
H4A H 0.045919 0.959866 0.412518 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0868(3) 1.0061(2) 0.30228(15) 0.0306(5) Uani 1 1 d . . . . .
H5A H 0.034247 0.941202 0.270019 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1557(2) 1.0892(2) 0.26257(13) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.1340(3) 1.0723(2) 0.17130(14) 0.0297(5) Uani 1 1 d . . . . .
C8 C 0.1904(2) 1.1621(2) 0.12285(13) 0.0265(4) Uani 1 1 d . . . . .
C9 C 0.1556(3) 1.1439(2) 0.03707(15) 0.0337(5) Uani 1 1 d . . . . .
H9A H 0.095792 1.077919 0.012997 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2061(3) 1.2197(2) -0.01349(14) 0.0346(5) Uani 1 1 d . . . . .
H10A H 0.179816 1.207055 -0.071528 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2964(2) 1.3151(2) 0.02193(14) 0.0282(4) Uani 1 1 d . . . . .
C12 C 0.3314(2) 1.3357(2) 0.10603(14) 0.0267(4) Uani 1 1 d . . . . .
H12A H 0.393077 1.400689 0.129541 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2765(2) 1.2612(2) 0.15704(13) 0.0239(4) Uani 1 1 d . . . . .
C14 C 0.2523(2) 1.0703(2) 0.58093(14) 0.0251(4) Uani 1 1 d . . . . .
C15 C 0.3321(2) 0.9735(2) 0.57091(15) 0.0282(4) Uani 1 1 d . . . . .
C16 C 0.3944(3) 0.9354(2) 0.64377(16) 0.0323(5) Uani 1 1 d . . . . .
H16A H 0.448637 0.869736 0.639401 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3824(3) 0.9874(2) 0.72304(15) 0.0312(5) Uani 1 1 d . . . . .
C18 C 0.3048(2) 1.0839(2) 0.73064(14) 0.0281(4) Uani 1 1 d . . . . .
H18A H 0.295942 1.121374 0.783624 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2396(2) 1.1256(2) 0.65969(14) 0.0245(4) Uani 1 1 d . . . . .
C20 C 0.1512(2) 1.2200(2) 0.64833(14) 0.0252(4) Uani 1 1 d . . . . .
C21 C 0.0996(2) 1.2994(2) 0.70398(15) 0.0294(5) Uani 1 1 d . . . . .
H21A H 0.128098 1.300295 0.761509 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0073(3) 1.3766(2) 0.67559(17) 0.0338(5) Uani 1 1 d . . . . .
C23 C -0.0319(3) 1.3717(2) 0.58979(18) 0.0369(6) Uani 1 1 d . . . . .
H23A H -0.095639 1.425198 0.570593 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0153(3) 1.2949(2) 0.53124(16) 0.0332(5) Uani 1 1 d . . . . .
C25 C 0.1106(2) 1.2188(2) 0.56264(14) 0.0264(4) Uani 1 1 d . . . . .
C26 C -0.0522(3) 1.4628(3) 0.7338(2) 0.0473(7) Uani 1 1 d . . . . .
H26A H -0.115352 1.509804 0.702085 0.071 Uiso 1 1 calc R U . . .
H26B H -0.099908 1.418815 0.770364 0.071 Uiso 1 1 calc R U . . .
H26C H 0.019966 1.515991 0.766841 0.071 Uiso 1 1 calc R U . . .
C27 C -0.0387(4) 1.2943(3) 0.44120(18) 0.0494(8) Uani 1 1 d . . . . .
H27A H 0.005199 1.235119 0.408608 0.074 Uiso 1 1 calc R U . . .
H27B H -0.136050 1.274276 0.432324 0.074 Uiso 1 1 calc R U . . .
H27C H -0.020473 1.373103 0.424085 0.074 Uiso 1 1 calc R U . . .
C28 C 0.3519(3) 0.9110(2) 0.48915(16) 0.0374(6) Uani 1 1 d . . . . .
H28A H 0.301588 0.948698 0.444643 0.056 Uiso 1 1 calc R U . . .
H28B H 0.447862 0.916151 0.484011 0.056 Uiso 1 1 calc R U . . .
H28C H 0.319297 0.827310 0.485458 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4540(3) 0.9387(3) 0.79766(17) 0.0401(6) Uani 1 1 d . . . . .
H29A H 0.496830 0.879922 0.782314 0.060 Uiso 1 1 calc R U . . .
H29B H 0.508780 0.992498 0.825615 0.060 Uiso 1 1 calc R U . . .
H29C H 0.396684 0.916281 0.827164 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2943(2) 1.4839(2) -0.06510(14) 0.0283(4) Uani 1 1 d . . . . .
C31 C 0.2038(2) 1.5608(2) -0.03363(15) 0.0302(5) Uani 1 1 d . . . . .
C32 C 0.1615(3) 1.6479(2) -0.08260(17) 0.0344(5) Uani 1 1 d . . . . .
H32A H 0.099822 1.700782 -0.063486 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2038(3) 1.6629(2) -0.15842(16) 0.0346(5) Uani 1 1 d . . . . .
C34 C 0.2941(3) 1.5874(2) -0.18731(15) 0.0315(5) Uani 1 1 d . . . . .
H34A H 0.325749 1.597316 -0.237979 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3384(2) 1.4965(2) -0.14137(14) 0.0283(5) Uani 1 1 d . . . . .
C36 C 0.4294(2) 1.4052(2) -0.15469(13) 0.0267(4) Uani 1 1 d . . . . .
C37 C 0.5037(3) 1.3750(2) -0.21899(14) 0.0319(5) Uani 1 1 d . . . . .
H37A H 0.498399 1.418990 -0.265232 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5843(3) 1.2808(2) -0.21413(16) 0.0345(5) Uani 1 1 d . . . . .
C39 C 0.5952(3) 1.2203(2) -0.14331(16) 0.0343(5) Uani 1 1 d . . . . .
H39A H 0.654168 1.157820 -0.139926 0.041 Uiso 1 1 calc R U . . .
C40 C 0.5241(3) 1.2470(2) -0.07790(15) 0.0308(5) Uani 1 1 d . . . . .
C41 C 0.4393(2) 1.3400(2) -0.08603(14) 0.0272(4) Uani 1 1 d . . . . .
C42 C 0.6577(4) 1.2377(3) -0.28396(19) 0.0494(7) Uani 1 1 d . . . . .
H42A H 0.709323 1.170392 -0.268698 0.074 Uiso 1 1 calc R U . . .
H42B H 0.592409 1.212425 -0.333492 0.074 Uiso 1 1 calc R U . . .
H42C H 0.719090 1.302200 -0.295049 0.074 Uiso 1 1 calc R U . . .
C43 C 0.5448(3) 1.1791(3) -0.00350(17) 0.0387(6) Uani 1 1 d . . . . .
H43A H 0.487685 1.208740 0.036473 0.058 Uiso 1 1 calc R U . . .
H43B H 0.520681 1.094448 -0.020577 0.058 Uiso 1 1 calc R U . . .
H43C H 0.639379 1.190139 0.021891 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1578(3) 1.5546(3) 0.04903(16) 0.0369(6) Uani 1 1 d . . . . .
H44A H 0.192071 1.496858 0.071479 0.055 Uiso 1 1 calc R U . . .
H44B H 0.182895 1.619075 0.079727 0.055 Uiso 1 1 calc R U . . .
H44C H 0.072486 1.544377 0.042506 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1489(3) 1.7591(3) -0.2076(2) 0.0460(7) Uani 1 1 d . . . . .
H45A H 0.095077 1.797424 -0.181440 0.069 Uiso 1 1 calc R U . . .
H45B H 0.213489 1.806298 -0.215215 0.069 Uiso 1 1 calc R U . . .
H45C H 0.107334 1.727918 -0.253974 0.069 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 C13 1.883(2) . ?
Se1 C1 1.889(2) . ?
O1 C7 1.222(3) . ?
N1 C25 1.402(3) . ?
N1 C14 1.407(3) . ?
N1 C3 1.427(3) . ?
N2 C41 1.406(3) . ?
N2 C30 1.412(3) . ?
N2 C11 1.440(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.378(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(3) . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.407(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.481(3) . ?
C7 C8 1.493(3) . ?
C8 C13 1.399(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.382(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.374(3) . ?
C12 C13 1.397(3) . ?
C12 H12A 0.9500 . ?
C14 C15 1.405(3) . ?
C14 C19 1.409(3) . ?
C15 C16 1.394(3) . ?
C15 C28 1.502(3) . ?
C16 C17 1.402(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.383(3) . ?
C17 C29 1.506(3) . ?
C18 C19 1.397(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.438(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.412(3) . ?
C21 C22 1.378(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.408(4) . ?
C22 C26 1.507(4) . ?
C23 C24 1.386(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.405(3) . ?
C24 C27 1.506(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.8500 . ?
C29 H29B 0.8500 . ?
C29 H29C 0.8500 . ?
C30 C35 1.409(3) . ?
C30 C31 1.410(4) . ?
C31 C32 1.385(4) . ?
C31 C44 1.507(3) . ?
C32 C33 1.400(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.382(4) . ?
C33 C45 1.507(4) . ?
C34 C35 1.397(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.439(4) . ?
C36 C37 1.407(3) . ?
C36 C41 1.409(3) . ?
C37 C38 1.377(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.408(4) . ?
C38 C42 1.509(4) . ?
C39 C40 1.393(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.397(4) . ?
C40 C43 1.510(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.8500 . ?
C44 H44B 0.8500 . ?
C44 H44C 0.8500 . ?
C45 H45A 0.8500 . ?
C45 H45B 0.8500 . ?
C45 H45C 0.8500 . ?

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
C13 Se1 C1 99.18(10) . . ?
C25 N1 C14 108.60(18) . . ?
C25 N1 C3 124.24(19) . . ?
C14 N1 C3 126.40(19) . . ?
C41 N2 C30 108.02(19) . . ?
C41 N2 C11 120.4(2) . . ?
C30 N2 C11 123.1(2) . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 Se1 124.11(16) . . ?
C2 C1 Se1 114.95(16) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 N1 119.2(2) . . ?
C4 C3 N1 120.2(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C5 117.6(2) . . ?
C1 C6 C7 125.8(2) . . ?
C5 C6 C7 116.6(2) . . ?
O1 C7 C6 119.6(2) . . ?
O1 C7 C8 119.4(2) . . ?
C6 C7 C8 121.0(2) . . ?
C13 C8 C9 118.2(2) . . ?
C13 C8 C7 124.7(2) . . ?
C9 C8 C7 117.1(2) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 N2 119.9(2) . . ?
C10 C11 N2 119.5(2) . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 Se1 114.70(17) . . ?
C8 C13 Se1 124.97(16) . . ?
C15 C14 N1 130.2(2) . . ?
C15 C14 C19 121.6(2) . . ?
N1 C14 C19 108.22(19) . . ?
C16 C15 C14 115.4(2) . . ?
C16 C15 C28 120.0(2) . . ?
C14 C15 C28 124.6(2) . . ?
C15 C16 C17 124.5(2) . . ?
C15 C16 H16A 117.8 . . ?
C17 C16 H16A 117.8 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 C29 121.4(2) . . ?
C16 C17 C29 120.0(2) . . ?
C17 C18 C19 119.4(2) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 C20 131.9(2) . . ?
C14 C19 C20 107.53(19) . . ?
C21 C20 C25 120.4(2) . . ?
C21 C20 C19 132.2(2) . . ?
C25 C20 C19 107.23(19) . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 117.9(2) . . ?
C21 C22 C26 121.6(3) . . ?
C23 C22 C26 120.5(3) . . ?
C24 C23 C22 125.0(2) . . ?
C24 C23 H23A 117.5 . . ?
C22 C23 H23A 117.5 . . ?
C23 C24 C25 115.3(2) . . ?
C23 C24 C27 120.1(2) . . ?
C25 C24 C27 124.5(2) . . ?
N1 C25 C24 130.1(2) . . ?
N1 C25 C20 108.41(19) . . ?
C24 C25 C20 121.3(2) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C28 H28A 109.5 . . ?
C15 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C15 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C29 H29A 109.5 . . ?
C17 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C17 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 121.5(2) . . ?
C35 C30 N2 108.6(2) . . ?
C31 C30 N2 129.9(2) . . ?
C32 C31 C30 115.6(2) . . ?
C32 C31 C44 120.6(2) . . ?
C30 C31 C44 123.7(2) . . ?
C31 C32 C33 124.3(2) . . ?
C31 C32 H32A 117.9 . . ?
C33 C32 H32A 117.9 . . ?
C34 C33 C32 118.9(2) . . ?
C34 C33 C45 121.2(3) . . ?
C32 C33 C45 119.8(3) . . ?
C33 C34 C35 119.4(2) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C30 120.2(2) . . ?
C34 C35 C36 132.5(2) . . ?
C30 C35 C36 107.2(2) . . ?
C37 C36 C41 119.8(2) . . ?
C37 C36 C35 132.7(2) . . ?
C41 C36 C35 107.5(2) . . ?
C38 C37 C36 119.2(2) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C37 C38 C39 119.3(2) . . ?
C37 C38 C42 121.8(3) . . ?
C39 C38 C42 118.9(3) . . ?
C40 C39 C38 123.6(2) . . ?
C40 C39 H39A 118.2 . . ?
C38 C39 H39A 118.2 . . ?
C39 C40 C41 115.7(2) . . ?
C39 C40 C43 119.9(2) . . ?
C41 C40 C43 124.4(2) . . ?
C40 C41 N2 129.1(2) . . ?
C40 C41 C36 122.2(2) . . ?
N2 C41 C36 108.6(2) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C44 H44A 109.5 . . ?
C31 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C31 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 C45 H45A 109.5 . . ?
C33 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C33 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.091



# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.054 0.742 0.160 10.8 -0.5
2 0.500 0.500 0.500 214.1 14.9
3 0.250 0.975 0.911 8.3 -0.4
4 0.750 0.025 0.089 8.3 -0.2
5 0.945 0.258 0.840 10.8 -0.7
_platon_squeeze_details          
;
;
#===END
####################################################################### 
# 
# 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 2155252'
_audit_update_record             
;
2022-02-28 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H22 N2 O Se'
_chemical_formula_sum            'C37 H22 N2 O Se'
_chemical_formula_weight         589.53
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.090(2)
_cell_length_b                   9.925(2)
_cell_length_c                   14.588(3)
_cell_angle_alpha                95.004(8)
_cell_angle_beta                 90.725(8)
_cell_angle_gamma                92.922(8)
_cell_volume                     1309.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    260.0
_cell_measurement_theta_max      36.846
_cell_measurement_theta_min      2.244
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.7430
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            104773
_diffrn_reflns_theta_full        37.89
_diffrn_reflns_theta_max         37.89
_diffrn_reflns_theta_min         2.06
_diffrn_ambient_temperature      260.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8801
_reflns_number_total             13921
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         13921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G), C00L(H00L),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.53535(2) 0.70005(2) 0.379972(12) 0.03618(8) Uani 1 1 d . . .
O002 O 0.76065(19) 1.03936(18) 0.57009(11) 0.0439(4) Uani 1 1 d . . .
N003 N 0.92556(17) 0.87898(18) 0.15629(10) 0.0286(3) Uani 1 1 d . . .
N004 N 0.24435(19) 0.63269(19) 0.67739(11) 0.0317(3) Uani 1 1 d . . .
C005 C 0.57941(19) 0.86211(19) 0.55477(12) 0.0255(3) Uani 1 1 d . . .
C006 C 0.69107(19) 0.82448(19) 0.35698(12) 0.0250(3) Uani 1 1 d . . .
C007 C 0.7534(2) 0.92125(18) 0.42340(12) 0.0255(3) Uani 1 1 d . . .
C008 C 0.7459(2) 0.8121(2) 0.26739(12) 0.0273(3) Uani 1 1 d . . .
H008 H 0.7030 0.7482 0.2234 0.033 Uiso 1 1 calc R . .
C009 C 0.5005(2) 0.75566(19) 0.50375(11) 0.0257(3) Uani 1 1 d . . .
C00A C 0.9489(2) 0.83259(18) 0.00121(12) 0.0260(3) Uani 1 1 d . . .
C00B C 0.3883(2) 0.6796(2) 0.54456(12) 0.0294(4) Uani 1 1 d . . .
H00B H 0.3365 0.6091 0.5100 0.035 Uiso 1 1 calc R . .
C00C C 0.3554(2) 0.7096(2) 0.63563(12) 0.0283(3) Uani 1 1 d . . .
C00D C 0.9283(2) 0.9922(2) 0.31093(14) 0.0329(4) Uani 1 1 d . . .
H00D H 1.0078 1.0483 0.2958 0.040 Uiso 1 1 calc R . .
C00E C 1.2230(2) 0.7772(2) 0.01147(14) 0.0315(4) Uani 1 1 d . . .
H00E H 1.2368 0.7601 -0.0514 0.038 Uiso 1 1 calc R . .
C00F C 0.8502(2) 0.87028(19) 0.07176(12) 0.0268(3) Uani 1 1 d . . .
C00G C 0.5428(2) 0.8899(2) 0.64777(13) 0.0310(4) Uani 1 1 d . . .
H00G H 0.5941 0.9603 0.6829 0.037 Uiso 1 1 calc R . .
C00H C 0.8641(2) 0.8955(2) 0.24477(12) 0.0278(3) Uani 1 1 d . . .
C00I C 0.7012(2) 0.9469(2) 0.51934(12) 0.0282(3) Uani 1 1 d . . .
C00J C 1.0890(2) 0.81698(19) 0.04506(12) 0.0260(3) Uani 1 1 d . . .
C00K C 0.0950(2) 0.6184(2) 0.65211(14) 0.0301(4) Uani 1 1 d . . .
C00L C 0.4337(2) 0.8162(2) 0.68787(13) 0.0330(4) Uani 1 1 d . . .
H00L H 0.4116 0.8366 0.7494 0.040 Uiso 1 1 calc R . .
C00M C 0.2609(2) 0.5787(2) 0.76200(13) 0.0313(4) Uani 1 1 d . . .
C00N C 0.8732(2) 1.0037(2) 0.39830(13) 0.0309(4) Uani 1 1 d . . .
H00N H 0.9165 1.0680 0.4420 0.037 Uiso 1 1 calc R . .
C00O C 0.8992(2) 0.8165(2) -0.09013(13) 0.0341(4) Uani 1 1 d . . .
H00O H 0.9630 0.7921 -0.1374 0.041 Uiso 1 1 calc R . .
C00P C 1.0710(2) 0.8446(2) 0.14053(13) 0.0278(3) Uani 1 1 d . . .
C00Q C 0.0258(2) 0.6559(2) 0.57399(15) 0.0350(4) Uani 1 1 d . . .
H00Q H 0.0791 0.6931 0.5275 0.042 Uiso 1 1 calc R . .
C00R C 0.7055(2) 0.8931(2) 0.05307(15) 0.0336(4) Uani 1 1 d . . .
H00R H 0.6414 0.9189 0.0998 0.040 Uiso 1 1 calc R . .
C00S C 0.0177(2) 0.5583(2) 0.72209(15) 0.0341(4) Uani 1 1 d . . .
C00T C 1.1836(2) 0.8316(2) 0.20370(15) 0.0353(4) Uani 1 1 d . . .
H00T H 1.1712 0.8496 0.2667 0.042 Uiso 1 1 calc R . .
C00U C 0.1242(3) 0.5309(2) 0.79194(14) 0.0351(4) Uani 1 1 d . . .
C00V C 0.7527(3) 0.8377(2) -0.10902(15) 0.0403(5) Uani 1 1 d . . .
H00V H 0.7175 0.8262 -0.1695 0.048 Uiso 1 1 calc R . .
C00W C -0.1262(3) 0.6360(2) 0.56776(19) 0.0428(5) Uani 1 1 d . . .
H00W H -0.1761 0.6609 0.5163 0.051 Uiso 1 1 calc R . .
C00X C 0.3915(3) 0.5637(3) 0.81054(15) 0.0393(5) Uani 1 1 d . . .
H00X H 0.4825 0.5940 0.7897 0.047 Uiso 1 1 calc R . .
C00Y C 0.6583(2) 0.8760(2) -0.03872(16) 0.0381(5) Uani 1 1 d . . .
H00Y H 0.5608 0.8908 -0.0532 0.046 Uiso 1 1 calc R . .
C00Z C 1.3358(2) 0.7635(2) 0.07363(17) 0.0389(5) Uani 1 1 d . . .
H00Z H 1.4265 0.7362 0.0523 0.047 Uiso 1 1 calc R . .
C010 C 0.1153(3) 0.4710(2) 0.87506(15) 0.0469(6) Uani 1 1 d . . .
H010 H 0.0247 0.4413 0.8969 0.056 Uiso 1 1 calc R . .
C011 C -0.1358(3) 0.5389(3) 0.7140(2) 0.0464(6) Uani 1 1 d . . .
H011 H -0.1896 0.4994 0.7594 0.056 Uiso 1 1 calc R . .
C012 C 0.3780(3) 0.5010(3) 0.89189(15) 0.0467(6) Uani 1 1 d . . .
H012 H 0.4626 0.4883 0.9259 0.056 Uiso 1 1 calc R . .
C013 C 1.3157(2) 0.7900(3) 0.16723(18) 0.0411(5) Uani 1 1 d . . .
H013 H 1.3939 0.7796 0.2073 0.049 Uiso 1 1 calc R . .
C014 C -0.2054(3) 0.5793(3) 0.6375(2) 0.0499(6) Uani 1 1 d . . .
H014 H -0.3075 0.5686 0.6322 0.060 Uiso 1 1 calc R . .
C015 C 0.2430(4) 0.4569(2) 0.92383(16) 0.0527(7) Uani 1 1 d . . .
H015 H 0.2386 0.4171 0.9792 0.063 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
Se01 C006 1.8834(18) . ?
Se01 C009 1.8772(17) . ?
O002 C00I 1.226(2) . ?
N003 C00F 1.397(2) . ?
N003 C00H 1.413(2) . ?
N003 C00P 1.399(2) . ?
N004 C00C 1.411(3) . ?
N004 C00K 1.400(3) . ?
N004 C00M 1.397(2) . ?
C005 C009 1.399(3) . ?
C005 C00G 1.408(2) . ?
C005 C00I 1.482(3) . ?
C006 C007 1.397(2) . ?
C006 C008 1.402(2) . ?
C007 C00I 1.489(2) . ?
C007 C00N 1.400(3) . ?
C008 H008 0.9300 . ?
C008 C00H 1.384(3) . ?
C009 C00B 1.407(3) . ?
C00A C00F 1.412(2) . ?
C00A C00J 1.440(3) . ?
C00A C00O 1.395(3) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.376(3) . ?
C00C C00L 1.405(3) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.400(3) . ?
C00D C00N 1.373(3) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.382(3) . ?
C00E C00Z 1.380(3) . ?
C00F C00R 1.374(3) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.370(3) . ?
C00J C00P 1.409(3) . ?
C00K C00Q 1.383(3) . ?
C00K C00S 1.405(3) . ?
C00L H00L 0.9300 . ?
C00M C00U 1.396(3) . ?
C00M C00X 1.395(3) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00V 1.387(3) . ?
C00P C00T 1.387(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.386(3) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.394(3) . ?
C00S C00U 1.449(3) . ?
C00S C011 1.401(3) . ?
C00T H00T 0.9300 . ?
C00T C013 1.387(3) . ?
C00U C010 1.398(3) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.386(3) . ?
C00W H00W 0.9300 . ?
C00W C014 1.396(4) . ?
C00X H00X 0.9300 . ?
C00X C012 1.391(3) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.384(3) . ?
C010 H010 0.9300 . ?
C010 C015 1.373(4) . ?
C011 H011 0.9300 . ?
C011 C014 1.375(4) . ?
C012 H012 0.9300 . ?
C012 C015 1.381(4) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 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
C009 Se01 C006 99.84(8) . . ?
C00F N003 C00H 127.10(16) . . ?
C00F N003 C00P 108.45(15) . . ?
C00P N003 C00H 123.58(16) . . ?
C00K N004 C00C 126.81(16) . . ?
C00M N004 C00C 124.35(17) . . ?
C00M N004 C00K 107.86(16) . . ?
C009 C005 C00G 117.80(17) . . ?
C009 C005 C00I 125.21(15) . . ?
C00G C005 C00I 116.97(17) . . ?
C007 C006 Se01 123.89(13) . . ?
C007 C006 C008 120.68(17) . . ?
C008 C006 Se01 115.40(13) . . ?
C006 C007 C00I 125.42(17) . . ?
C006 C007 C00N 118.13(16) . . ?
C00N C007 C00I 116.44(16) . . ?
C006 C008 H008 120.1 . . ?
C00H C008 C006 119.72(17) . . ?
C00H C008 H008 120.1 . . ?
C005 C009 Se01 124.34(14) . . ?
C005 C009 C00B 120.71(16) . . ?
C00B C009 Se01 114.94(14) . . ?
C00F C00A C00J 106.87(16) . . ?
C00O C00A C00F 119.72(18) . . ?
C00O C00A C00J 133.41(18) . . ?
C009 C00B H00B 120.0 . . ?
C00C C00B C009 119.93(18) . . ?
C00C C00B H00B 120.0 . . ?
C00B C00C N004 120.27(18) . . ?
C00B C00C C00L 120.07(18) . . ?
C00L C00C N004 119.65(17) . . ?
C00H C00D H00D 120.2 . . ?
C00N C00D H00D 120.2 . . ?
C00N C00D C00H 119.55(18) . . ?
C00J C00E H00E 120.8 . . ?
C00Z C00E H00E 120.8 . . ?
C00Z C00E C00J 118.32(19) . . ?
N003 C00F C00A 108.78(16) . . ?
C00R C00F N003 129.44(17) . . ?
C00R C00F C00A 121.78(18) . . ?
C005 C00G H00G 119.1 . . ?
C00L C00G C005 121.74(19) . . ?
C00L C00G H00G 119.1 . . ?
C008 C00H N003 120.24(17) . . ?
C008 C00H C00D 120.16(17) . . ?
C00D C00H N003 119.53(17) . . ?
O002 C00I C005 119.43(17) . . ?
O002 C00I C007 119.38(18) . . ?
C005 C00I C007 121.19(16) . . ?
C00E C00J C00A 132.65(18) . . ?
C00E C00J C00P 119.96(18) . . ?
C00P C00J C00A 107.31(15) . . ?
N004 C00K C00S 108.49(18) . . ?
C00Q C00K N004 128.98(18) . . ?
C00Q C00K C00S 122.5(2) . . ?
C00C C00L H00L 120.1 . . ?
C00G C00L C00C 119.74(17) . . ?
C00G C00L H00L 120.1 . . ?
C00U C00M N004 109.96(18) . . ?
C00X C00M N004 127.8(2) . . ?
C00X C00M C00U 122.1(2) . . ?
C007 C00N H00N 119.1 . . ?
C00D C00N C007 121.75(18) . . ?
C00D C00N H00N 119.1 . . ?
C00A C00O H00O 120.7 . . ?
C00V C00O C00A 118.59(19) . . ?
C00V C00O H00O 120.7 . . ?
N003 C00P C00J 108.57(16) . . ?
C00T C00P N003 129.11(18) . . ?
C00T C00P C00J 122.28(18) . . ?
C00K C00Q H00Q 121.3 . . ?
C00K C00Q C00W 117.4(2) . . ?
C00W C00Q H00Q 121.3 . . ?
C00F C00R H00R 121.3 . . ?
C00F C00R C00Y 117.44(19) . . ?
C00Y C00R H00R 121.3 . . ?
C00K C00S C00U 107.59(18) . . ?
C011 C00S C00K 119.0(2) . . ?
C011 C00S C00U 133.4(2) . . ?
C00P C00T H00T 122.0 . . ?
C00P C00T C013 115.9(2) . . ?
C013 C00T H00T 122.0 . . ?
C00M C00U C00S 106.07(17) . . ?
C00M C00U C010 119.6(2) . . ?
C010 C00U C00S 134.3(2) . . ?
C00O C00V H00V 119.7 . . ?
C00Y C00V C00O 120.7(2) . . ?
C00Y C00V H00V 119.7 . . ?
C00Q C00W H00W 119.5 . . ?
C00Q C00W C014 121.0(2) . . ?
C014 C00W H00W 119.5 . . ?
C00M C00X H00X 121.8 . . ?
C012 C00X C00M 116.3(2) . . ?
C012 C00X H00X 121.8 . . ?
C00R C00Y H00Y 119.1 . . ?
C00V C00Y C00R 121.8(2) . . ?
C00V C00Y H00Y 119.1 . . ?
C00E C00Z H00Z 119.6 . . ?
C00E C00Z C013 120.9(2) . . ?
C013 C00Z H00Z 119.6 . . ?
C00U C010 H010 120.7 . . ?
C015 C010 C00U 118.7(2) . . ?
C015 C010 H010 120.7 . . ?
C00S C011 H011 120.7 . . ?
C014 C011 C00S 118.7(2) . . ?
C014 C011 H011 120.7 . . ?
C00X C012 H012 118.9 . . ?
C015 C012 C00X 122.2(2) . . ?
C015 C012 H012 118.9 . . ?
C00T C013 H013 118.7 . . ?
C00Z C013 C00T 122.6(2) . . ?
C00Z C013 H013 118.7 . . ?
C00W C014 H014 119.3 . . ?
C011 C014 C00W 121.4(2) . . ?
C011 C014 H014 119.3 . . ?
C010 C015 C012 121.0(2) . . ?
C010 C015 H015 119.5 . . ?
C012 C015 H015 119.5 . . ?

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
Se01 C006 C007 C00I -4.2(3) . . . . ?
Se01 C006 C007 C00N 177.19(15) . . . . ?
Se01 C006 C008 C00H -177.50(15) . . . . ?
Se01 C009 C00B C00C 178.67(15) . . . . ?
N003 C00F C00R C00Y -179.6(2) . . . . ?
N003 C00P C00T C013 177.3(2) . . . . ?
N004 C00C C00L C00G 179.20(19) . . . . ?
N004 C00K C00Q C00W -176.9(2) . . . . ?
N004 C00K C00S C00U -1.7(2) . . . . ?
N004 C00K C00S C011 177.3(2) . . . . ?
N004 C00M C00U C00S -0.5(2) . . . . ?
N004 C00M C00U C010 179.24(19) . . . . ?
N004 C00M C00X C012 -177.2(2) . . . . ?
C005 C009 C00B C00C -0.1(3) . . . . ?
C005 C00G C00L C00C 0.0(3) . . . . ?
C006 Se01 C009 C005 -0.24(18) . . . . ?
C006 Se01 C009 C00B -178.91(14) . . . . ?
C006 C007 C00I O002 -176.44(19) . . . . ?
C006 C007 C00I C005 3.9(3) . . . . ?
C006 C007 C00N C00D 0.6(3) . . . . ?
C006 C008 C00H N003 176.47(17) . . . . ?
C006 C008 C00H C00D -0.3(3) . . . . ?
C007 C006 C008 C00H 0.8(3) . . . . ?
C008 C006 C007 C00I 177.68(18) . . . . ?
C008 C006 C007 C00N -0.9(3) . . . . ?
C009 Se01 C006 C007 2.14(18) . . . . ?
C009 Se01 C006 C008 -179.64(14) . . . . ?
C009 C005 C00G C00L -0.1(3) . . . . ?
C009 C005 C00I O002 178.6(2) . . . . ?
C009 C005 C00I C007 -1.8(3) . . . . ?
C009 C00B C00C N004 -179.18(17) . . . . ?
C009 C00B C00C C00L 0.0(3) . . . . ?
C00A C00F C00R C00Y 0.7(3) . . . . ?
C00A C00J C00P N003 -1.1(2) . . . . ?
C00A C00J C00P C00T 176.47(19) . . . . ?
C00A C00O C00V C00Y 0.9(3) . . . . ?
C00B C00C C00L C00G 0.0(3) . . . . ?
C00C N004 C00K C00Q 11.5(3) . . . . ?
C00C N004 C00K C00S -167.58(19) . . . . ?
C00C N004 C00M C00U 168.78(19) . . . . ?
C00C N004 C00M C00X -15.0(3) . . . . ?
C00E C00J C00P N003 -178.49(17) . . . . ?
C00E C00J C00P C00T -0.9(3) . . . . ?
C00E C00Z C013 C00T -0.2(4) . . . . ?
C00F N003 C00H C008 50.1(3) . . . . ?
C00F N003 C00H C00D -133.1(2) . . . . ?
C00F N003 C00P C00J 1.4(2) . . . . ?
C00F N003 C00P C00T -176.0(2) . . . . ?
C00F C00A C00J C00E 177.3(2) . . . . ?
C00F C00A C00J C00P 0.4(2) . . . . ?
C00F C00A C00O C00V -0.2(3) . . . . ?
C00F C00R C00Y C00V -0.1(3) . . . . ?
C00G C005 C009 Se01 -178.52(14) . . . . ?
C00G C005 C009 C00B 0.1(3) . . . . ?
C00G C005 C00I O002 -2.7(3) . . . . ?
C00G C005 C00I C007 176.92(17) . . . . ?
C00H N003 C00F C00A -170.70(18) . . . . ?
C00H N003 C00F C00R 9.6(3) . . . . ?
C00H N003 C00P C00J 171.42(17) . . . . ?
C00H N003 C00P C00T -6.0(3) . . . . ?
C00H C00D C00N C007 -0.2(3) . . . . ?
C00I C005 C009 Se01 0.2(3) . . . . ?
C00I C005 C009 C00B 178.77(18) . . . . ?
C00I C005 C00G C00L -178.86(19) . . . . ?
C00I C007 C00N C00D -178.11(19) . . . . ?
C00J C00A C00F N003 0.4(2) . . . . ?
C00J C00A C00F C00R -179.84(18) . . . . ?
C00J C00A C00O C00V 178.8(2) . . . . ?
C00J C00E C00Z C013 -0.5(3) . . . . ?
C00J C00P C00T C013 0.2(3) . . . . ?
C00K N004 C00C C00B -61.2(3) . . . . ?
C00K N004 C00C C00L 119.6(2) . . . . ?
C00K N004 C00M C00U -0.5(2) . . . . ?
C00K N004 C00M C00X 175.7(2) . . . . ?
C00K C00Q C00W C014 -0.5(3) . . . . ?
C00K C00S C00U C00M 1.4(2) . . . . ?
C00K C00S C00U C010 -178.4(2) . . . . ?
C00K C00S C011 C014 0.1(3) . . . . ?
C00M N004 C00C C00B 131.6(2) . . . . ?
C00M N004 C00C C00L -47.6(3) . . . . ?
C00M N004 C00K C00Q -179.6(2) . . . . ?
C00M N004 C00K C00S 1.4(2) . . . . ?
C00M C00U C010 C015 -2.0(3) . . . . ?
C00M C00X C012 C015 -0.6(3) . . . . ?
C00N C007 C00I O002 2.2(3) . . . . ?
C00N C007 C00I C005 -177.42(18) . . . . ?
C00N C00D C00H N003 -176.80(19) . . . . ?
C00N C00D C00H C008 0.0(3) . . . . ?
C00O C00A C00F N003 179.68(17) . . . . ?
C00O C00A C00F C00R -0.6(3) . . . . ?
C00O C00A C00J C00E -1.8(4) . . . . ?
C00O C00A C00J C00P -178.7(2) . . . . ?
C00O C00V C00Y C00R -0.8(4) . . . . ?
C00P N003 C00F C00A -1.1(2) . . . . ?
C00P N003 C00F C00R 179.2(2) . . . . ?
C00P N003 C00H C008 -118.0(2) . . . . ?
C00P N003 C00H C00D 58.8(3) . . . . ?
C00P C00T C013 C00Z 0.3(4) . . . . ?
C00Q C00K C00S C00U 179.18(19) . . . . ?
C00Q C00K C00S C011 -1.8(3) . . . . ?
C00Q C00W C014 C011 -1.2(4) . . . . ?
C00S C00K C00Q C00W 2.0(3) . . . . ?
C00S C00U C010 C015 177.7(2) . . . . ?
C00S C011 C014 C00W 1.4(4) . . . . ?
C00U C00M C00X C012 -1.4(3) . . . . ?
C00U C00S C011 C014 178.8(2) . . . . ?
C00U C010 C015 C012 0.1(4) . . . . ?
C00X C00M C00U C00S -177.0(2) . . . . ?
C00X C00M C00U C010 2.8(3) . . . . ?
C00X C012 C015 C010 1.3(4) . . . . ?
C00Z C00E C00J C00A -175.6(2) . . . . ?
C00Z C00E C00J C00P 1.0(3) . . . . ?
C011 C00S C00U C00M -177.4(2) . . . . ?
C011 C00S C00U C010 2.8(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
