# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

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

data_55
_database_code_depnum_ccdc_archive 'CCDC 2114306'
loop_
_audit_author_name
_audit_author_address
ddd
;Inner Mongolia University
China
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2021-10-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 O Se'
_chemical_formula_sum            'C27 H20 O Se'
_chemical_formula_weight         439.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.2238(3)
_cell_length_b                   10.1572(3)
_cell_length_c                   21.0271(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.016(4)
_cell_angle_gamma                90
_cell_volume                     2118.56(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7139
_cell_measurement_temperature    249.99(10)
_cell_measurement_theta_max      73.7090
_cell_measurement_theta_min      2.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.626
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00   9.00   1.00    1.00    --  -40.73  19.00  90.00   67
  2  ω     29.00  71.00   1.00    1.00    --   40.73 -99.00-150.00   42
  3  ω     23.00  95.00   1.00    1.00    --   40.73-125.00-180.00   72
  4  ω     52.00  99.00   1.00    1.00    --  106.95 -95.00  60.00   47
  5  ω     81.00 175.00   1.00    1.00    --  106.95  45.00 120.00   94
  6  ω    143.00 178.00   1.00    1.00    --  106.95 125.00 -30.00   35
  7  ω     88.00 175.00   1.00    1.00    --  106.95  77.00   0.00   87
  8  ω    -42.00  -8.00   1.00    1.00    --  -40.98 125.00-150.00   34
  9  ω      4.00  76.00   1.00    1.00    --   40.98 -99.00 -30.00   72
 10  ω    144.00 177.00   1.00    1.00    --  106.95  77.00 -90.00   33
 11  ω     80.00 106.00   1.00    1.00    --  106.95  77.00  60.00   26
 12  ω    121.00 178.00   1.00    1.00    --  106.95  77.00  60.00   57
 13  ω     92.00 117.00   1.00    1.00    --  106.95  45.00 -30.00   25
 14  ω    129.00 163.00   1.00    1.00    --  106.95  45.00 -30.00   34
 15  ω     99.00 125.00   1.00    1.00    --  106.95 -61.00 150.00   26
 16  ω     36.00  62.00   1.00    1.00    --  106.95 -61.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0512476000
_diffrn_orient_matrix_UB_12      -0.0079212000
_diffrn_orient_matrix_UB_13      0.0751394000
_diffrn_orient_matrix_UB_21      0.1158874000
_diffrn_orient_matrix_UB_22      0.0948610000
_diffrn_orient_matrix_UB_23      -0.0029428000
_diffrn_orient_matrix_UB_31      -0.0898300000
_diffrn_orient_matrix_UB_32      0.1180373000
_diffrn_orient_matrix_UB_33      0.0074056000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3798
_reflns_number_total             4179
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.065
_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)+(0.0428P)²+0.4791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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 0.16084(2) 0.32636(2) 0.61925(2) 0.04589(9) Uani 1 1 d . . . . .
O1 O 0.83734(16) 0.65172(18) 0.85300(8) 0.0654(4) Uani 1 1 d . . . . .
C1 C 0.40489(16) 0.42935(17) 0.69871(8) 0.0343(3) Uani 1 1 d . . . . .
C2 C 0.32325(16) 0.42831(17) 0.63813(8) 0.0350(3) Uani 1 1 d . . . . .
C3 C 0.37225(17) 0.51918(17) 0.59421(8) 0.0365(4) Uani 1 1 d . . . . .
C4 C 0.48938(18) 0.57840(17) 0.63192(8) 0.0382(4) Uani 1 1 d . . . . .
C5 C 0.51998(17) 0.52782(17) 0.70219(8) 0.0357(4) Uani 1 1 d . . . . .
C6 C 0.65480(18) 0.46150(18) 0.71899(9) 0.0414(4) Uani 1 1 d . . . . .
H6 H 0.668581 0.390030 0.693738 0.050 Uiso 1 1 calc R U . . .
C7 C 0.75586(19) 0.4996(2) 0.76819(10) 0.0473(4) Uani 1 1 d . . . . .
H7 H 0.837320 0.454434 0.776066 0.057 Uiso 1 1 calc R U . . .
C8 C 0.74185(19) 0.6110(2) 0.81023(9) 0.0461(4) Uani 1 1 d . . . . .
C9 C 0.6097(2) 0.67424(19) 0.79802(10) 0.0464(4) Uani 1 1 d . . . . .
H9 H 0.595959 0.742006 0.825414 0.056 Uiso 1 1 calc R U . . .
C10 C 0.50884(19) 0.63709(18) 0.74863(9) 0.0413(4) Uani 1 1 d . . . . .
H10 H 0.426987 0.681133 0.742534 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5636(2) 0.66902(19) 0.60671(11) 0.0507(5) Uani 1 1 d . . . . .
H11 H 0.640930 0.707032 0.632787 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5183(3) 0.7015(2) 0.54064(12) 0.0599(6) Uani 1 1 d . . . . .
H12 H 0.566162 0.761692 0.521759 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4024(3) 0.6444(2) 0.50311(11) 0.0561(5) Uani 1 1 d . . . . .
H13 H 0.374367 0.668018 0.459168 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3254(2) 0.5536(2) 0.52767(9) 0.0454(4) Uani 1 1 d . . . . .
C15 C 0.2010(2) 0.4981(3) 0.48266(10) 0.0620(6) Uani 1 1 d . . . . .
H15A H 0.207845 0.403919 0.481656 0.093 Uiso 1 1 calc R U . . .
H15B H 0.192115 0.532596 0.439309 0.093 Uiso 1 1 calc R U . . .
H15C H 0.123460 0.522350 0.498194 0.093 Uiso 1 1 calc R U . . .
C16 C 0.39624(18) 0.35119(18) 0.75710(8) 0.0373(4) Uani 1 1 d . . . . .
C17 C 0.4689(2) 0.2351(2) 0.77137(10) 0.0550(5) Uani 1 1 d . . . . .
H17 H 0.521577 0.206451 0.743715 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4642(3) 0.1615(2) 0.82604(12) 0.0650(6) Uani 1 1 d . . . . .
H18 H 0.513051 0.083514 0.834736 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3878(3) 0.2031(3) 0.86742(10) 0.0608(6) Uani 1 1 d . . . . .
H19 H 0.385185 0.153838 0.904361 0.073 Uiso 1 1 calc R U . . .
C20 C 0.3158(3) 0.3167(3) 0.85444(12) 0.0686(7) Uani 1 1 d . . . . .
H20 H 0.263238 0.344336 0.882379 0.082 Uiso 1 1 calc R U . . .
C21 C 0.3201(2) 0.3923(2) 0.79935(10) 0.0559(5) Uani 1 1 d . . . . .
H21 H 0.271527 0.470503 0.791189 0.067 Uiso 1 1 calc R U . . .
C22 C 0.21168(19) 0.19034(18) 0.56643(9) 0.0418(4) Uani 1 1 d . . . . .
C23 C 0.33477(19) 0.1286(2) 0.58531(10) 0.0456(4) Uani 1 1 d . . . . .
H23 H 0.396455 0.154874 0.623375 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3667(2) 0.0277(2) 0.54767(11) 0.0545(5) Uani 1 1 d . . . . .
H24 H 0.449922 -0.014079 0.560622 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2761(3) -0.0115(2) 0.49109(12) 0.0624(6) Uani 1 1 d . . . . .
H25 H 0.297745 -0.079673 0.465920 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1550(3) 0.0502(3) 0.47234(13) 0.0752(7) Uani 1 1 d . . . . .
H26 H 0.094109 0.024157 0.433970 0.090 Uiso 1 1 calc R U . . .
C27 C 0.1206(3) 0.1515(2) 0.50957(12) 0.0641(6) Uani 1 1 d . . . . .
H27 H 0.037211 0.192840 0.496410 0.077 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 C2 1.9151(17) . ?
Se1 C22 1.9215(19) . ?
O1 C8 1.228(2) . ?
C1 C2 1.343(2) . ?
C1 C5 1.533(2) . ?
C1 C16 1.483(2) . ?
C2 C3 1.476(2) . ?
C3 C4 1.402(3) . ?
C3 C14 1.409(2) . ?
C4 C5 1.523(2) . ?
C4 C11 1.378(3) . ?
C5 C6 1.498(2) . ?
C5 C10 1.501(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.330(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.464(3) . ?
C8 C9 1.461(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.329(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.394(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(3) . ?
C14 C15 1.499(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.387(3) . ?
C16 C21 1.380(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(3) . ?
C22 C27 1.383(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(4) . ?
C27 H27 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
C2 Se1 C22 99.57(7) . . ?
C2 C1 C5 110.12(15) . . ?
C2 C1 C16 129.28(16) . . ?
C16 C1 C5 120.60(14) . . ?
C1 C2 Se1 120.61(13) . . ?
C1 C2 C3 111.18(15) . . ?
C3 C2 Se1 128.09(12) . . ?
C4 C3 C2 106.69(14) . . ?
C4 C3 C14 119.58(17) . . ?
C14 C3 C2 133.72(17) . . ?
C3 C4 C5 110.52(15) . . ?
C11 C4 C3 122.93(18) . . ?
C11 C4 C5 126.55(18) . . ?
C4 C5 C1 101.47(13) . . ?
C6 C5 C1 111.71(14) . . ?
C6 C5 C4 109.97(14) . . ?
C6 C5 C10 112.94(15) . . ?
C10 C5 C1 109.59(14) . . ?
C10 C5 C4 110.59(14) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 C5 123.34(17) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.56(18) . . ?
C8 C7 H7 119.2 . . ?
O1 C8 C7 121.7(2) . . ?
O1 C8 C9 121.2(2) . . ?
C9 C8 C7 117.07(16) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.48(18) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 H10 118.3 . . ?
C9 C10 C5 123.47(17) . . ?
C9 C10 H10 118.3 . . ?
C4 C11 H11 121.3 . . ?
C4 C11 C12 117.4(2) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.38(19) . . ?
C14 C13 H13 118.3 . . ?
C3 C14 C15 124.48(19) . . ?
C13 C14 C3 116.54(19) . . ?
C13 C14 C15 118.98(19) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 119.87(16) . . ?
C21 C16 C1 121.80(17) . . ?
C21 C16 C17 118.31(18) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.2(2) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 Se1 121.16(14) . . ?
C23 C22 C27 119.81(19) . . ?
C27 C22 Se1 119.00(16) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.97(19) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 119.3(2) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?

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 C2 C3 C4 175.12(12) . . . . ?
Se1 C2 C3 C14 -4.4(3) . . . . ?
Se1 C22 C23 C24 177.53(15) . . . . ?
Se1 C22 C27 C26 -177.8(2) . . . . ?
O1 C8 C9 C10 174.8(2) . . . . ?
C1 C2 C3 C4 -0.77(19) . . . . ?
C1 C2 C3 C14 179.68(18) . . . . ?
C1 C5 C6 C7 -126.94(19) . . . . ?
C1 C5 C10 C9 127.59(19) . . . . ?
C1 C16 C17 C18 179.0(2) . . . . ?
C1 C16 C21 C20 -179.2(2) . . . . ?
C2 C1 C5 C4 -1.51(18) . . . . ?
C2 C1 C5 C6 -118.62(16) . . . . ?
C2 C1 C5 C10 115.44(16) . . . . ?
C2 C1 C16 C17 95.2(2) . . . . ?
C2 C1 C16 C21 -86.6(3) . . . . ?
C2 C3 C4 C5 -0.26(19) . . . . ?
C2 C3 C4 C11 179.53(17) . . . . ?
C2 C3 C14 C13 -179.23(18) . . . . ?
C2 C3 C14 C15 0.1(3) . . . . ?
C3 C4 C5 C1 1.03(18) . . . . ?
C3 C4 C5 C6 119.40(16) . . . . ?
C3 C4 C5 C10 -115.19(16) . . . . ?
C3 C4 C11 C12 -0.1(3) . . . . ?
C4 C3 C14 C13 1.3(3) . . . . ?
C4 C3 C14 C15 -179.36(18) . . . . ?
C4 C5 C6 C7 121.2(2) . . . . ?
C4 C5 C10 C9 -121.4(2) . . . . ?
C4 C11 C12 C13 0.6(3) . . . . ?
C5 C1 C2 Se1 -174.77(11) . . . . ?
C5 C1 C2 C3 1.47(19) . . . . ?
C5 C1 C16 C17 -84.3(2) . . . . ?
C5 C1 C16 C21 93.9(2) . . . . ?
C5 C4 C11 C12 179.65(18) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C5 C10 C9 2.4(3) . . . . ?
C6 C7 C8 O1 -175.3(2) . . . . ?
C6 C7 C8 C9 3.2(3) . . . . ?
C7 C8 C9 C10 -3.6(3) . . . . ?
C8 C9 C10 C5 0.8(3) . . . . ?
C10 C5 C6 C7 -2.9(3) . . . . ?
C11 C4 C5 C1 -178.75(17) . . . . ?
C11 C4 C5 C6 -60.4(2) . . . . ?
C11 C4 C5 C10 65.0(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C3 -0.8(3) . . . . ?
C12 C13 C14 C15 179.8(2) . . . . ?
C14 C3 C4 C5 179.37(15) . . . . ?
C14 C3 C4 C11 -0.8(3) . . . . ?
C16 C1 C2 Se1 5.7(3) . . . . ?
C16 C1 C2 C3 -178.06(16) . . . . ?
C16 C1 C5 C4 178.07(15) . . . . ?
C16 C1 C5 C6 60.9(2) . . . . ?
C16 C1 C5 C10 -65.0(2) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C16 0.9(4) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C22 C27 C26 0.1(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C22 0.3(4) . . . . ?
C27 C22 C23 C24 -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.864
####################################################################### 
# 
# 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_1196-2
_database_code_depnum_ccdc_archive 'CCDC 2114307'
loop_
_audit_author_name
_audit_author_address
cccc
;Inner Mongolia University
China
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 O Se'
_chemical_formula_sum            'C26 H18 O Se'
_chemical_formula_weight         425.36
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.615(3)
_cell_length_b                   9.7502(10)
_cell_length_c                   35.915(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.221(16)
_cell_angle_gamma                90
_cell_volume                     8628(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      21.5900
_cell_measurement_theta_min      2.2240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.1385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            19366
_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         2.245
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  67.00   1.00    6.00    --  -11.43  19.00 -30.00   96
  2  ω    -42.00  66.00   1.00    6.00    --  -11.43  19.00-120.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0097600000
_diffrn_orient_matrix_UB_12      0.0503271000
_diffrn_orient_matrix_UB_13      0.0098821000
_diffrn_orient_matrix_UB_21      0.0162334000
_diffrn_orient_matrix_UB_22      -0.0287527000
_diffrn_orient_matrix_UB_23      0.0188566000
_diffrn_orient_matrix_UB_31      0.0216968000
_diffrn_orient_matrix_UB_32      0.0439793000
_diffrn_orient_matrix_UB_33      0.0010228000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3699
_reflns_number_total             7580
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C32(H32), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52)
2.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.52373(2) -0.02609(6) 0.05744(2) 0.0538(2) Uani 1 1 d . . . . .
O1 O 0.54786(14) 0.4738(4) 0.22739(11) 0.0544(11) Uani 1 1 d . . . . .
H1 H 0.524340 0.511247 0.208244 0.082 Uiso 1 1 calc R U . . .
C1 C 0.5277(2) 0.2643(5) 0.09580(15) 0.0329(13) Uani 1 1 d . . . . .
C2 C 0.4754(2) 0.3149(6) 0.08028(18) 0.0604(19) Uani 1 1 d . . . . .
H2 H 0.447990 0.269694 0.085502 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4636(2) 0.4317(7) 0.05712(19) 0.0629(19) Uani 1 1 d . . . . .
H3 H 0.428485 0.466709 0.047506 0.075 Uiso 1 1 calc R U . . .
C4 C 0.5031(2) 0.4967(5) 0.04814(17) 0.0494(16) Uani 1 1 d . . . . .
H4 H 0.494979 0.575188 0.032260 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5546(2) 0.4455(5) 0.06263(18) 0.0490(16) Uani 1 1 d . . . . .
H5 H 0.581569 0.489054 0.056444 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5670(2) 0.3299(5) 0.08635(16) 0.0406(15) Uani 1 1 d . . . . .
H6 H 0.602268 0.295808 0.096063 0.049 Uiso 1 1 calc R U . . .
C7 C 0.54261(19) 0.1480(5) 0.12471(16) 0.0332(14) Uani 1 1 d . . . . .
C8 C 0.55589(18) 0.1798(5) 0.16661(16) 0.0321(13) Uani 1 1 d . . . . .
C9 C 0.57462(19) 0.0776(5) 0.19628(17) 0.0352(14) Uani 1 1 d . . . . .
C10 C 0.5824(2) -0.0604(6) 0.18364(19) 0.0412(15) Uani 1 1 d . . . . .
C11 C 0.5656(2) -0.0918(6) 0.14260(19) 0.0430(15) Uani 1 1 d . . . . .
C12 C 0.5448(2) 0.0165(6) 0.11355(16) 0.0404(14) Uani 1 1 d . . . . .
C13 C 0.54792(19) 0.3140(6) 0.17768(17) 0.0382(14) Uani 1 1 d . . . . .
H13 H 0.536381 0.382458 0.158243 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5570(2) 0.3442(6) 0.21657(19) 0.0439(15) Uani 1 1 d . . . . .
C15 C 0.5743(2) 0.2434(6) 0.24648(19) 0.0584(18) Uani 1 1 d . . . . .
H15 H 0.579521 0.264122 0.272963 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5834(2) 0.1139(7) 0.23590(18) 0.0539(17) Uani 1 1 d . . . . .
H16 H 0.595974 0.047265 0.255833 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6066(2) -0.1641(6) 0.2121(2) 0.0590(18) Uani 1 1 d . . . . .
H17 H 0.618741 -0.143736 0.239423 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6125(3) -0.2939(7) 0.2002(3) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.628536 -0.361140 0.219427 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5946(3) -0.3264(7) 0.1597(3) 0.072(2) Uani 1 1 d . . . . .
H19 H 0.598522 -0.415252 0.151695 0.086 Uiso 1 1 calc R U . . .
C20 C 0.5713(2) -0.2278(6) 0.1315(2) 0.0594(19) Uani 1 1 d . . . . .
H20 H 0.558888 -0.250684 0.104391 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4546(2) -0.1097(5) 0.04702(17) 0.0401(14) Uani 1 1 d . . . . .
C22 C 0.4316(2) -0.1843(5) 0.01197(17) 0.0447(15) Uani 1 1 d . . . . .
H22 H 0.450359 -0.194887 -0.005073 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3813(3) -0.2431(6) 0.0020(2) 0.0580(18) Uani 1 1 d . . . . .
H23 H 0.366257 -0.292830 -0.021748 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3534(3) -0.2294(8) 0.0265(2) 0.081(2) Uani 1 1 d . . . . .
H24 H 0.319936 -0.271866 0.020132 0.097 Uiso 1 1 calc R U . . .
C25 C 0.3752(3) -0.1521(8) 0.0607(2) 0.089(3) Uani 1 1 d . . . . .
H25 H 0.355584 -0.139489 0.077140 0.107 Uiso 1 1 calc R U . . .
C26 C 0.4259(3) -0.0927(7) 0.07125(18) 0.0645(19) Uani 1 1 d . . . . .
H26 H 0.440427 -0.041273 0.094726 0.077 Uiso 1 1 calc R U . . .
Se2 Se 0.19687(2) 0.03136(7) 0.10360(2) 0.0636(3) Uani 1 1 d . . . . .
O2 O 0.44224(17) -0.4436(4) 0.19878(12) 0.0550(11) Uani 1 1 d . . . . .
H2A H 0.439248 -0.459814 0.220252 0.082 Uiso 1 1 calc R U . . .
C27 C 0.3498(2) -0.1568(6) 0.15586(16) 0.0379(14) Uani 1 1 d . . . . .
C28 C 0.3868(2) -0.0484(5) 0.15953(15) 0.0349(14) Uani 1 1 d . . . . .
C29 C 0.4422(2) -0.0795(6) 0.17752(17) 0.0444(15) Uani 1 1 d . . . . .
H29 H 0.467271 -0.009450 0.180895 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4608(2) -0.2075(6) 0.19020(16) 0.0455(16) Uani 1 1 d . . . . .
H30 H 0.497883 -0.224570 0.201306 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4242(2) -0.3126(6) 0.18655(16) 0.0405(15) Uani 1 1 d . . . . .
C32 C 0.3697(2) -0.2883(5) 0.16985(16) 0.0405(15) Uani 1 1 d . . . . .
H32 H 0.345470 -0.359413 0.167700 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2921(2) -0.1288(5) 0.13619(16) 0.0368(14) Uani 1 1 d . . . . .
C34 C 0.2743(2) -0.0007(6) 0.12460(18) 0.0461(16) Uani 1 1 d . . . . .
C35 C 0.3110(2) 0.1133(6) 0.12961(17) 0.0417(15) Uani 1 1 d . . . . .
C36 C 0.3671(2) 0.0863(5) 0.14505(16) 0.0366(14) Uani 1 1 d . . . . .
C37 C 0.4023(2) 0.1961(6) 0.14674(17) 0.0481(16) Uani 1 1 d . . . . .
H37 H 0.439501 0.180068 0.156414 0.058 Uiso 1 1 calc R U . . .
C38 C 0.3835(3) 0.3246(6) 0.13467(18) 0.0550(18) Uani 1 1 d . . . . .
H38 H 0.407681 0.394384 0.135288 0.066 Uiso 1 1 calc R U . . .
C39 C 0.3280(3) 0.3522(6) 0.1213(2) 0.065(2) Uani 1 1 d . . . . .
H39 H 0.315028 0.440787 0.114144 0.078 Uiso 1 1 calc R U . . .
C40 C 0.2933(2) 0.2480(6) 0.11898(19) 0.0565(18) Uani 1 1 d . . . . .
H40 H 0.256294 0.266684 0.109978 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2539(2) -0.2476(6) 0.12829(19) 0.0421(15) Uani 1 1 d . . . . .
C42 C 0.2297(3) -0.2848(7) 0.1541(2) 0.073(2) Uani 1 1 d . . . . .
H42 H 0.237482 -0.236297 0.177906 0.088 Uiso 1 1 calc R U . . .
C43 C 0.1937(3) -0.3941(8) 0.1453(3) 0.082(2) Uani 1 1 d . . . . .
H43 H 0.177112 -0.416857 0.163114 0.098 Uiso 1 1 calc R U . . .
C44 C 0.1824(3) -0.4679(7) 0.1112(3) 0.070(2) Uani 1 1 d . . . . .
H44 H 0.158758 -0.542167 0.105779 0.084 Uiso 1 1 calc R U . . .
C45 C 0.2057(2) -0.4325(6) 0.0853(2) 0.065(2) Uani 1 1 d . . . . .
H45 H 0.197960 -0.481486 0.061518 0.078 Uiso 1 1 calc R U . . .
C46 C 0.2414(2) -0.3228(6) 0.0941(2) 0.0533(17) Uani 1 1 d . . . . .
H46 H 0.257358 -0.299774 0.075971 0.064 Uiso 1 1 calc R U . . .
C47 C 0.1857(2) 0.1157(6) 0.0527(2) 0.0543(18) Uani 1 1 d . . . . .
C48 C 0.2115(2) 0.0702(7) 0.0288(3) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.235525 -0.003093 0.036840 0.079 Uiso 1 1 calc R U . . .
C49 C 0.2014(3) 0.1340(9) -0.0078(3) 0.081(2) Uani 1 1 d . . . . .
H49 H 0.219009 0.104498 -0.024304 0.097 Uiso 1 1 calc R U . . .
C50 C 0.1653(3) 0.2416(9) -0.0195(3) 0.084(3) Uani 1 1 d . . . . .
H50 H 0.158766 0.285399 -0.043884 0.101 Uiso 1 1 calc R U . . .
C51 C 0.1391(3) 0.2842(8) 0.0043(3) 0.082(3) Uani 1 1 d . . . . .
H51 H 0.114219 0.355762 -0.004120 0.098 Uiso 1 1 calc R U . . .
C52 C 0.1488(3) 0.2228(6) 0.0405(2) 0.066(2) Uani 1 1 d . . . . .
H52 H 0.130914 0.252515 0.056792 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 C12 1.922(5) . ?
Se1 C21 1.915(5) . ?
O1 H1 0.8200 . ?
O1 C14 1.371(6) . ?
C1 C2 1.379(7) . ?
C1 C6 1.375(7) . ?
C1 C7 1.487(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.444(7) . ?
C7 C12 1.351(7) . ?
C8 C9 1.406(7) . ?
C8 C13 1.407(7) . ?
C9 C10 1.460(7) . ?
C9 C16 1.397(7) . ?
C10 C11 1.403(8) . ?
C10 C17 1.409(7) . ?
C11 C12 1.440(7) . ?
C11 C20 1.409(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.356(7) . ?
C14 C15 1.399(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.364(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(7) . ?
C21 C26 1.369(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.355(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(8) . ?
C26 H26 0.9300 . ?
Se2 C34 1.933(5) . ?
Se2 C47 1.922(7) . ?
O2 H2A 0.8200 . ?
O2 C31 1.377(6) . ?
C27 C28 1.416(7) . ?
C27 C32 1.405(7) . ?
C27 C33 1.452(7) . ?
C28 C29 1.402(7) . ?
C28 C36 1.436(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.356(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(7) . ?
C31 C32 1.365(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.345(7) . ?
C33 C41 1.497(7) . ?
C34 C35 1.445(7) . ?
C35 C36 1.409(7) . ?
C35 C40 1.399(7) . ?
C36 C37 1.408(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.358(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.397(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.354(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.362(8) . ?
C41 C46 1.359(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.352(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.347(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.361(8) . ?
C47 C52 1.387(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.378(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.357(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.363(9) . ?
C52 H52 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
C21 Se1 C12 100.1(2) . . ?
C14 O1 H1 109.5 . . ?
C2 C1 C7 121.2(5) . . ?
C6 C1 C2 118.7(5) . . ?
C6 C1 C7 120.0(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(6) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C1 117.3(4) . . ?
C12 C7 C1 123.2(5) . . ?
C12 C7 C8 119.5(5) . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 C13 119.5(5) . . ?
C13 C8 C7 119.4(5) . . ?
C8 C9 C10 118.0(5) . . ?
C16 C9 C8 117.9(5) . . ?
C16 C9 C10 124.1(5) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 C17 118.9(5) . . ?
C17 C10 C9 121.0(6) . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 C20 118.5(6) . . ?
C20 C11 C12 122.6(6) . . ?
C7 C12 Se1 119.2(4) . . ?
C7 C12 C11 121.9(5) . . ?
C11 C12 Se1 118.8(4) . . ?
C8 C13 H13 119.8 . . ?
C14 C13 C8 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
O1 C14 C15 118.2(6) . . ?
C13 C14 O1 120.7(6) . . ?
C13 C14 C15 121.1(6) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(6) . . ?
C16 C15 H15 120.8 . . ?
C9 C16 H16 118.7 . . ?
C15 C16 C9 122.5(6) . . ?
C15 C16 H16 118.7 . . ?
C10 C17 H17 119.6 . . ?
C18 C17 C10 120.9(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(7) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C11 C20 H20 119.3 . . ?
C19 C20 C11 121.5(7) . . ?
C19 C20 H20 119.3 . . ?
C22 C21 Se1 117.7(5) . . ?
C26 C21 Se1 123.4(5) . . ?
C26 C21 C22 118.8(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.9(6) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C47 Se2 C34 101.5(3) . . ?
C31 O2 H2A 109.5 . . ?
C28 C27 C33 118.3(5) . . ?
C32 C27 C28 119.5(5) . . ?
C32 C27 C33 122.1(5) . . ?
C27 C28 C36 120.2(4) . . ?
C29 C28 C27 117.1(5) . . ?
C29 C28 C36 122.7(5) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 C28 122.7(5) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
O2 C31 C30 120.6(5) . . ?
C32 C31 O2 119.0(5) . . ?
C32 C31 C30 120.3(5) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C27 C33 C41 117.7(5) . . ?
C34 C33 C27 120.6(5) . . ?
C34 C33 C41 121.7(5) . . ?
C33 C34 Se2 118.1(4) . . ?
C33 C34 C35 122.2(5) . . ?
C35 C34 Se2 119.6(4) . . ?
C36 C35 C34 118.2(5) . . ?
C40 C35 C34 123.1(5) . . ?
C40 C35 C36 118.7(5) . . ?
C35 C36 C28 120.0(5) . . ?
C37 C36 C28 122.3(5) . . ?
C37 C36 C35 117.7(5) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(5) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.1(6) . . ?
C40 C39 H39 120.5 . . ?
C35 C40 H40 118.8 . . ?
C39 C40 C35 122.4(5) . . ?
C39 C40 H40 118.8 . . ?
C42 C41 C33 122.6(6) . . ?
C46 C41 C33 120.4(6) . . ?
C46 C41 C42 117.0(6) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(7) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(7) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(7) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(7) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 122.4(6) . . ?
C41 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C48 C47 Se2 121.9(5) . . ?
C48 C47 C52 120.7(7) . . ?
C52 C47 Se2 117.4(6) . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.4(7) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(8) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.6(8) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 H52 120.3 . . ?
C51 C52 C47 119.3(8) . . ?
C51 C52 H52 120.3 . . ?

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 C21 C22 C23 -177.8(4) . . . . ?
Se1 C21 C26 C25 177.4(5) . . . . ?
O1 C14 C15 C16 179.9(5) . . . . ?
C1 C2 C3 C4 2.1(10) . . . . ?
C1 C7 C8 C9 -174.9(4) . . . . ?
C1 C7 C8 C13 7.6(7) . . . . ?
C1 C7 C12 Se1 -3.7(7) . . . . ?
C1 C7 C12 C11 172.4(5) . . . . ?
C2 C1 C6 C5 1.5(8) . . . . ?
C2 C1 C7 C8 -83.9(6) . . . . ?
C2 C1 C7 C12 96.9(7) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C4 C5 C6 C1 0.0(9) . . . . ?
C6 C1 C2 C3 -2.5(9) . . . . ?
C6 C1 C7 C8 91.4(6) . . . . ?
C6 C1 C7 C12 -87.8(6) . . . . ?
C7 C1 C2 C3 172.8(6) . . . . ?
C7 C1 C6 C5 -173.9(5) . . . . ?
C7 C8 C9 C10 2.6(7) . . . . ?
C7 C8 C9 C16 -176.0(5) . . . . ?
C7 C8 C13 C14 175.9(5) . . . . ?
C8 C7 C12 Se1 177.1(3) . . . . ?
C8 C7 C12 C11 -6.8(7) . . . . ?
C8 C9 C10 C11 -7.2(7) . . . . ?
C8 C9 C10 C17 173.0(5) . . . . ?
C8 C9 C16 C15 0.3(8) . . . . ?
C8 C13 C14 O1 -178.2(4) . . . . ?
C8 C13 C14 C15 0.0(8) . . . . ?
C9 C8 C13 C14 -1.6(7) . . . . ?
C9 C10 C11 C12 5.1(7) . . . . ?
C9 C10 C11 C20 -176.8(5) . . . . ?
C9 C10 C17 C18 178.1(5) . . . . ?
C10 C9 C16 C15 -178.2(5) . . . . ?
C10 C11 C12 Se1 178.3(4) . . . . ?
C10 C11 C12 C7 2.1(8) . . . . ?
C10 C11 C20 C19 -2.7(8) . . . . ?
C10 C17 C18 C19 0.0(10) . . . . ?
C11 C10 C17 C18 -1.6(8) . . . . ?
C12 C7 C8 C9 4.4(7) . . . . ?
C12 C7 C8 C13 -173.1(5) . . . . ?
C12 C11 C20 C19 175.3(5) . . . . ?
C13 C8 C9 C10 -180.0(4) . . . . ?
C13 C8 C9 C16 1.4(7) . . . . ?
C13 C14 C15 C16 1.7(9) . . . . ?
C14 C15 C16 C9 -1.9(9) . . . . ?
C16 C9 C10 C11 171.3(5) . . . . ?
C16 C9 C10 C17 -8.5(8) . . . . ?
C17 C10 C11 C12 -175.2(5) . . . . ?
C17 C10 C11 C20 2.9(8) . . . . ?
C17 C18 C19 C20 0.3(10) . . . . ?
C18 C19 C20 C11 1.1(10) . . . . ?
C20 C11 C12 Se1 0.2(7) . . . . ?
C20 C11 C12 C7 -175.9(5) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C22 C21 C26 C25 1.2(9) . . . . ?
C22 C23 C24 C25 2.2(11) . . . . ?
C23 C24 C25 C26 -2.4(12) . . . . ?
C24 C25 C26 C21 0.7(11) . . . . ?
C26 C21 C22 C23 -1.5(8) . . . . ?
Se2 C34 C35 C36 179.9(4) . . . . ?
Se2 C34 C35 C40 -1.7(8) . . . . ?
Se2 C47 C48 C49 179.3(5) . . . . ?
Se2 C47 C52 C51 -179.0(5) . . . . ?
O2 C31 C32 C27 -178.0(5) . . . . ?
C27 C28 C29 C30 1.6(8) . . . . ?
C27 C28 C36 C35 4.3(8) . . . . ?
C27 C28 C36 C37 -177.7(5) . . . . ?
C27 C33 C34 Se2 -173.9(4) . . . . ?
C27 C33 C34 C35 2.4(9) . . . . ?
C27 C33 C41 C42 94.0(7) . . . . ?
C27 C33 C41 C46 -86.7(7) . . . . ?
C28 C27 C32 C31 -0.6(8) . . . . ?
C28 C27 C33 C34 -5.1(8) . . . . ?
C28 C27 C33 C41 173.1(5) . . . . ?
C28 C29 C30 C31 -1.8(9) . . . . ?
C28 C36 C37 C38 -177.0(5) . . . . ?
C29 C28 C36 C35 -175.9(5) . . . . ?
C29 C28 C36 C37 2.1(8) . . . . ?
C29 C30 C31 O2 179.2(5) . . . . ?
C29 C30 C31 C32 0.8(9) . . . . ?
C30 C31 C32 C27 0.5(9) . . . . ?
C32 C27 C28 C29 -0.4(8) . . . . ?
C32 C27 C28 C36 179.4(5) . . . . ?
C32 C27 C33 C34 177.3(5) . . . . ?
C32 C27 C33 C41 -4.5(8) . . . . ?
C33 C27 C28 C29 -178.1(5) . . . . ?
C33 C27 C28 C36 1.8(8) . . . . ?
C33 C27 C32 C31 177.0(5) . . . . ?
C33 C34 C35 C36 3.7(9) . . . . ?
C33 C34 C35 C40 -177.9(6) . . . . ?
C33 C41 C42 C43 178.8(6) . . . . ?
C33 C41 C46 C45 -179.2(5) . . . . ?
C34 C33 C41 C42 -87.8(8) . . . . ?
C34 C33 C41 C46 91.5(7) . . . . ?
C34 C35 C36 C28 -7.0(8) . . . . ?
C34 C35 C36 C37 174.9(5) . . . . ?
C34 C35 C40 C39 -175.4(6) . . . . ?
C35 C36 C37 C38 1.1(9) . . . . ?
C36 C28 C29 C30 -178.2(5) . . . . ?
C36 C35 C40 C39 3.0(10) . . . . ?
C36 C37 C38 C39 2.2(9) . . . . ?
C37 C38 C39 C40 -2.9(10) . . . . ?
C38 C39 C40 C35 0.3(10) . . . . ?
C40 C35 C36 C28 174.5(5) . . . . ?
C40 C35 C36 C37 -3.6(8) . . . . ?
C41 C33 C34 Se2 8.0(8) . . . . ?
C41 C33 C34 C35 -175.7(5) . . . . ?
C41 C42 C43 C44 1.1(11) . . . . ?
C42 C41 C46 C45 0.1(9) . . . . ?
C42 C43 C44 C45 -1.3(11) . . . . ?
C43 C44 C45 C46 0.9(10) . . . . ?
C44 C45 C46 C41 -0.3(9) . . . . ?
C46 C41 C42 C43 -0.5(9) . . . . ?
C47 C48 C49 C50 -0.6(10) . . . . ?
C48 C47 C52 C51 -1.1(9) . . . . ?
C48 C49 C50 C51 -0.7(11) . . . . ?
C49 C50 C51 C52 1.2(11) . . . . ?
C50 C51 C52 C47 -0.3(10) . . . . ?
C52 C47 C48 C49 1.5(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.043 0.108 0.121 17.0 0.1 ?
2 0.043 0.108 0.379 17.0 0.0 ?
3 -0.043 -0.108 0.621 17.0 0.1 ?
4 0.043 -0.108 0.879 17.0 0.0 ?
5 0.250 -0.868 0.250 276.6 71.9 ?
6 0.250 -0.409 0.750 276.6 71.9 ?
7 0.457 0.392 0.621 17.0 0.1 ?
8 0.457 0.608 0.121 17.0 0.1 ?
9 0.543 0.392 0.879 17.0 0.0 ?
10 0.543 0.608 0.379 17.0 0.0 ?
11 0.750 -0.455 0.250 276.6 71.8 ?
12 0.750 0.091 0.750 276.6 71.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.586
